3-(1-methyl-1H-pyrazole-4-amido)benzoic acid

• ChemBase ID: 30383
• Molecular Formular: C12H11N3O3
• Molecular Mass: 245.23404
• Monoisotopic Mass: 245.08004123
• SMILES: c1(C(=O)Nc2cc(C(=O)O)ccc2)cn(nc1)C
• Canonical SMILES: Cn1ncc(c1)C(=O)Nc1cccc(c1)C(=O)O
• InChI: InChI=1S/C12H11N3O3/c1-15-7-9(6-13-15)11(16)14-10-4-2-3-8(5-10)12(17)18/h2-7H,1H3,(H,14,16)(H,17,18)
• InChIKey: NMMAJCMYZUXSME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-methyl-1H-pyrazole-4-amido)benzoic acid
• IUPAC Traditional name: 3-(1-methylpyrazole-4-amido)benzoic acid
• Synonyms: 3-[(1-Methyl-1H-pyrazole-4-carbonyl)-amino]-benzoic acid

Database IDs

• MDL Number: MFCD02373244
• PubChem SID: 160993690
• PubChem CID: 19577775

CALCULATED PROPERTIES

• Acid pKa: 3.9189868
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.43731007
• LogD (pH = 7.4): -2.0533638
• Log P: 1.1505736
• Molar Refractivity: 77.7511 cm^3
• Polarizability: 23.898294 Å^3
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false