1-benzyl-5-methyl-3-phenyl-1H-pyrazole-4-carboxylic acid

• ChemBase ID: 71574
• Molecular Formular: C18H16N2O2
• Molecular Mass: 292.33184
• Monoisotopic Mass: 292.12117776
• SMILES: c1(c(nn(c1C)Cc1ccccc1)c1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)c1c(nn(c1C)Cc1ccccc1)c1ccccc1
• InChI: InChI=1S/C18H16N2O2/c1-13-16(18(21)22)17(15-10-6-3-7-11-15)19-20(13)12-14-8-4-2-5-9-14/h2-11H,12H2,1H3,(H,21,22)
• InChIKey: FOJZTJWOSKGABB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-5-methyl-3-phenyl-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 1-benzyl-5-methyl-3-phenylpyrazole-4-carboxylic acid
• Synonyms: 1-Benzyl-5-methyl-3-phenyl-1H-pyrazole-4-carboxylic acid

Database IDs

• PubChem SID: 162103642
• PubChem CID: 56723867

CALCULATED PROPERTIES

• Acid pKa: 3.2362516
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7276483
• LogD (pH = 7.4): 0.56838536
• Log P: 3.8494227
• Molar Refractivity: 96.7441 cm^3
• Polarizability: 33.5552 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT