`get_compound`

Pack: pubchem · Endpoint: https://gateway.pipeworx.io/pubchem/mcp

Get standard properties for a PubChem CID: molecular formula, molecular weight, IUPAC name, canonical SMILES, isomeric SMILES, InChI, InChIKey, exact mass, charge, complexity, H-bond donors/acceptors, rotatable bonds, TPSA, XLogP, heavy atom count.

Parameters

Name	Type	Required	Description
`cid`	number	yes	PubChem Compound ID

Example call

Arguments

{
  "cid": 3672
}

curl

curl -X POST https://gateway.pipeworx.io/pubchem/mcp \
  -H 'Content-Type: application/json' \
  -d '{"jsonrpc":"2.0","id":1,"method":"tools/call","params":{"name":"get_compound","arguments":{"cid":3672}}}'

TypeScript (@pipeworx/sdk)

import { Pipeworx } from '@pipeworx/sdk';
const pipeworx = new Pipeworx();

const result = await pipeworx.call('get_compound', {
  "cid": 3672
});

Response shape

Always returns: cid, pubchem_url

Field	Type	Description
`cid`	number	PubChem Compound ID
`molecular_formula`	string \| null	Chemical molecular formula
`molecular_weight`	number \| null	Molecular weight in g/mol
`iupac_name`	string \| null	IUPAC systematic name
`canonical_smiles`	string \| null	Canonical SMILES notation
`isomeric_smiles`	string \| null	Isomeric SMILES notation
`inchi`	string \| null	InChI chemical identifier
`inchikey`	string \| null	InChIKey hash
`exact_mass`	number \| null	Exact mass of the compound
`monoisotopic_mass`	number \| null	Monoisotopic mass
`charge`	number \| null	Net formal charge
`complexity`	number \| null	Structural complexity score
`h_bond_donors`	number \| null	Count of hydrogen bond donor groups
`h_bond_acceptors`	number \| null	Count of hydrogen bond acceptor groups
`rotatable_bonds`	number \| null	Count of rotatable bonds
`tpsa`	number \| null	Topological Polar Surface Area
`xlogp`	number \| null	Octanol-water partition coefficient
`heavy_atom_count`	number \| null	Count of heavy (non-hydrogen) atoms
`pubchem_url`	string	Direct URL to PubChem compound page

Full JSON Schema

{
  "type": "object",
  "properties": {
    "cid": {
      "type": "number",
      "description": "PubChem Compound ID"
    },
    "molecular_formula": {
      "type": [
        "string",
        "null"
      ],
      "description": "Chemical molecular formula"
    },
    "molecular_weight": {
      "type": [
        "number",
        "null"
      ],
      "description": "Molecular weight in g/mol"
    },
    "iupac_name": {
      "type": [
        "string",
        "null"
      ],
      "description": "IUPAC systematic name"
    },
    "canonical_smiles": {
      "type": [
        "string",
        "null"
      ],
      "description": "Canonical SMILES notation"
    },
    "isomeric_smiles": {
      "type": [
        "string",
        "null"
      ],
      "description": "Isomeric SMILES notation"
    },
    "inchi": {
      "type": [
        "string",
        "null"
      ],
      "description": "InChI chemical identifier"
    },
    "inchikey": {
      "type": [
        "string",
        "null"
      ],
      "description": "InChIKey hash"
    },
    "exact_mass": {
      "type": [
        "number",
        "null"
      ],
      "description": "Exact mass of the compound"
    },
    "monoisotopic_mass": {
      "type": [
        "number",
        "null"
      ],
      "description": "Monoisotopic mass"
    },
    "charge": {
      "type": [
        "number",
        "null"
      ],
      "description": "Net formal charge"
    },
    "complexity": {
      "type": [
        "number",
        "null"
      ],
      "description": "Structural complexity score"
    },
    "h_bond_donors": {
      "type": [
        "number",
        "null"
      ],
      "description": "Count of hydrogen bond donor groups"
    },
    "h_bond_acceptors": {
      "type": [
        "number",
        "null"
      ],
      "description": "Count of hydrogen bond acceptor groups"
    },
    "rotatable_bonds": {
      "type": [
        "number",
        "null"
      ],
      "description": "Count of rotatable bonds"
    },
    "tpsa": {
      "type": [
        "number",
        "null"
      ],
      "description": "Topological Polar Surface Area"
    },
    "xlogp": {
      "type": [
        "number",
        "null"
      ],
      "description": "Octanol-water partition coefficient"
    },
    "heavy_atom_count": {
      "type": [
        "number",
        "null"
      ],
      "description": "Count of heavy (non-hydrogen) atoms"
    },
    "pubchem_url": {
      "type": "string",
      "description": "Direct URL to PubChem compound page"
    }
  },
  "required": [
    "cid",
    "pubchem_url"
  ]
}

Connect

Add this to your MCP client config, or use one-click install buttons:

{
  "mcpServers": {
    "pubchem": {
      "url": "https://gateway.pipeworx.io/pubchem/mcp"
    }
  }
}

See Getting Started for client-specific install steps.

get_compound