1-benzyl-5-methyl-1H-pyrazole-4-carboxylic acid

• ChemBase ID: 124090
• Molecular Formular: C12H12N2O2
• Molecular Mass: 216.23588
• Monoisotopic Mass: 216.08987763
• SMILES: c1(c(n(nc1)Cc1ccccc1)C)C(=O)O
• Canonical SMILES: OC(=O)c1cnn(c1C)Cc1ccccc1
• InChI: InChI=1S/C12H12N2O2/c1-9-11(12(15)16)7-13-14(9)8-10-5-3-2-4-6-10/h2-7H,8H2,1H3,(H,15,16)
• InChIKey: LKXGSWZWOBKKRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-5-methyl-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 1-benzyl-5-methylpyrazole-4-carboxylic acid
• Synonyms: 1-benzyl-5-methyl-1H-pyrazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD07790148
• PubChem SID: 162218443
• PubChem CID: 6493176

CALCULATED PROPERTIES

• Acid pKa: 3.2736309
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.25278738
• LogD (pH = 7.4): -1.4545478
• Log P: 1.9827232
• Molar Refractivity: 71.9799 cm^3
• Polarizability: 22.5937 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 172 - 174°C
• Hydrophobicity(logP): 2.101

Product Information

• Purity: 95%