2-(1-methyl-1H-pyrazole-3-amido)benzoic acid

• ChemBase ID: 11180
• Molecular Formular: C12H11N3O3
• Molecular Mass: 245.23404
• Monoisotopic Mass: 245.08004123
• SMILES: c1(nn(cc1)C)C(=O)Nc1c(C(=O)O)cccc1
• Canonical SMILES: Cn1ccc(n1)C(=O)Nc1ccccc1C(=O)O
• InChI: InChI=1S/C12H11N3O3/c1-15-7-6-10(14-15)11(16)13-9-5-3-2-4-8(9)12(17)18/h2-7H,1H3,(H,13,16)(H,17,18)
• InChIKey: HCUCUHFEEJYUHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-methyl-1H-pyrazole-3-amido)benzoic acid
• IUPAC Traditional name: 2-(1-methylpyrazole-3-amido)benzoic acid
• Synonyms: 2-[(1-Methyl-1H-pyrazole-3-carbonyl)-amino]-benzoic acid

Database IDs

• CAS Number: 385383-59-5
• MDL Number: MFCD00451278
• PubChem SID: 160974487
• PubChem CID: 727100

CALCULATED PROPERTIES

• Acid pKa: 3.54741
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.24031176
• LogD (pH = 7.4): -1.1743841
• Log P: 2.186424
• Molar Refractivity: 77.3791 cm^3
• Polarizability: 23.904785 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