Metamizole

C₁₃H₁₇N₃O₄S — CID 3111

About Metamizole

Metamizole (PubChem CID 3111) has the molecular formula C₁₃H₁₇N₃O₄S and a molecular weight of 311.36 g/mol. Its IUPAC name is [(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylamino]methanesulfonic acid.

Molecular Properties

• Compound Name: Metamizole
• PubChem CID: 3111
• Molecular Formula: C₁₃H₁₇N₃O₄S
• Molecular Weight: 311.36 g/mol
• Exact Mass: 311.09
• IUPAC Name: [(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylamino]methanesulfonic acid
• SMILES: Cc1c(N(C)CS(=O)(=O)O)c(=O)n(-c2ccccc2)n1C
• InChI: InChI=1S/C13H17N3O4S/c1-10-12(14(2)9-21(18,19)20)13(17)16(15(10)3)11-7-5-4-6-8-11/h4-8H,9H2,1-3H3,(H,18,19,20)
• InChIKey: LVWZTYCIRDMTEY-UHFFFAOYSA-N
• XLogP: 0.77
• TPSA: 84.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	311.36
LogP ≤ 5	0.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Metamizole?

The IUPAC name of Metamizole (CID 3111) is [(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylamino]methanesulfonic acid.

What is the SMILES notation for Metamizole?

The canonical SMILES for Metamizole is Cc1c(N(C)CS(=O)(=O)O)c(=O)n(-c2ccccc2)n1C.

What is the InChIKey of Metamizole?

The InChIKey is LVWZTYCIRDMTEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4S/c1-10-12(14(2)9-21(18,19)20)13(17)16(15(10)3)11-7-5-4-6-8-11/h4-8H,9H2,1-3H3,(H,18,19,20).

What are the key properties of Metamizole?

Metamizole has a molecular weight of 311.36 g/mol, XLogP of 0.77, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for Metamizole is sourced from PubChem (CID 3111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 3111 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 4659 — approved-drug record (CC BY-SA 4.0)

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