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

• ChemBase ID: 124920
• Molecular Formular: C11H10N2O2
• Molecular Mass: 202.2093
• Monoisotopic Mass: 202.07422757
• SMILES: c1(c(n[nH]c1C)c1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)c1c(C)[nH]nc1c1ccccc1
• InChI: InChI=1S/C11H10N2O2/c1-7-9(11(14)15)10(13-12-7)8-5-3-2-4-6-8/h2-6H,1H3,(H,12,13)(H,14,15)
• InChIKey: HLBNXQFYFKZFOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-3-phenyl-1H-pyrazole-4-carboxylic acid; 3-methyl-5-phenyl-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 3-methyl-5-phenyl-2H-pyrazole-4-carboxylic acid; 3-methyl-5-phenyl-1H-pyrazole-4-carboxylic acid
• Synonyms: 5-methyl-3-phenyl-1H-pyrazole-4-carboxylic acid; 3-METHYL-5-PHENYL-1H-PYRAZOLE-4-CARBOXYLIC ACID

Database IDs

• CAS Number: 54952-71-5
• PubChem SID: 162219273
• PubChem CID: 18351427

CALCULATED PROPERTIES

• Acid pKa: 3.3470688
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.6683304
• LogD (pH = 7.4): -1.8161361
• Log P: 1.2767686
• Molar Refractivity: 56.6068 cm^3
• Polarizability: 22.173407 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%