1-benzyl-3-methyl-1H-pyrazole-4-carboxylic acid

• ChemBase ID: 122041
• Molecular Formular: C12H12N2O2
• Molecular Mass: 216.23588
• Monoisotopic Mass: 216.08987763
• SMILES: c1(c(nn(c1)Cc1ccccc1)C)C(=O)O
• Canonical SMILES: OC(=O)c1cn(nc1C)Cc1ccccc1
• InChI: InChI=1S/C12H12N2O2/c1-9-11(12(15)16)8-14(13-9)7-10-5-3-2-4-6-10/h2-6,8H,7H2,1H3,(H,15,16)
• InChIKey: NBBUHXANSADUKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-3-methyl-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 1-benzyl-3-methylpyrazole-4-carboxylic acid
• Synonyms: 1-benzyl-3-methyl-1H-pyrazole-4-carboxylic acid

Database IDs

• PubChem SID: 162216394
• PubChem CID: 542800

CALCULATED PROPERTIES

• Acid pKa: 3.291899
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.35939044
• LogD (pH = 7.4): -1.5301915
• Log P: 1.6425858
• Molar Refractivity: 71.4217 cm^3
• Polarizability: 22.59202 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true