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

• ChemBase ID: 75360
• Molecular Formular: C11H10N2O2
• Molecular Mass: 202.2093
• Monoisotopic Mass: 202.07422757
• SMILES: n1cc(c(n1C)c1ccccc1)C(=O)O
• Canonical SMILES: Cn1ncc(c1c1ccccc1)C(=O)O
• InChI: InChI=1S/C11H10N2O2/c1-13-10(8-5-3-2-4-6-8)9(7-12-13)11(14)15/h2-7H,1H3,(H,14,15)
• InChIKey: MXGOKNNGBUOAGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 105994-75-0
• MDL Number: MFCD04038957
• PubChem SID: 162040278
• PubChem CID: 2795474

CALCULATED PROPERTIES

• Acid pKa: 3.3965428
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.4735102
• LogD (pH = 7.4): -1.780084
• Log P: 1.6259153
• Molar Refractivity: 67.2313 cm^3
• Polarizability: 22.173275 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 213 - 215°C; 215-216°C
• Hydrophobicity(logP): 1.582

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%; 97%