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

• ChemBase ID: 88029
• Molecular Formular: C11H10N2O2
• Molecular Mass: 202.2093
• Monoisotopic Mass: 202.07422757
• SMILES: n1c(c2ccccc2)cc(n1C)C(=O)O
• Canonical SMILES: OC(=O)c1cc(nn1C)c1ccccc1
• InChI: InChI=1S/C11H10N2O2/c1-13-10(11(14)15)7-9(12-13)8-5-3-2-4-6-8/h2-7H,1H3,(H,14,15)
• InChIKey: RTBQZMPYPFQBHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-3-phenyl-1H-pyrazole-5-carboxylic acid
• IUPAC Traditional name: 2-methyl-5-phenylpyrazole-3-carboxylic acid
• Synonyms: 1-methyl-3-phenyl-1H-pyrazole-5-carboxylic acid; 5-Carboxy-1-methyl-3-phenyl-1H-pyrazole; 1-Methyl-3-phenyl-1H-pyrazole-5-carboxylic acid 97%; 1-methyl-3-phenyl-1{H}-pyrazole-5-carboxylic acid

Database IDs

• CAS Number: 10250-64-3
• MDL Number: MFCD08271939
• PubChem SID: 162075069
• PubChem CID: 7537625

CALCULATED PROPERTIES

• Acid pKa: 3.2773244
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.19787404
• LogD (pH = 7.4): -1.4201623
• Log P: 2.0117655
• Molar Refractivity: 66.8593 cm^3
• Polarizability: 22.17779 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 185.5-187°C
• Partition Coefficient: 1.479

Safety Information

• Storage Warning: Harmful/Irritant

Product Information

• Purity: 95+%; 97%