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

• ChemBase ID: 88028
• Molecular Formular: C11H10N2O2
• Molecular Mass: 202.2093
• Monoisotopic Mass: 202.07422757
• SMILES: n1c(cc(n1C)c1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)c1cc(n(n1)C)c1ccccc1
• InChI: InChI=1S/C11H10N2O2/c1-13-10(7-9(12-13)11(14)15)8-5-3-2-4-6-8/h2-7H,1H3,(H,14,15)
• InChIKey: ZDUDGEACIDDEPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-5-phenyl-1H-pyrazole-3-carboxylic acid
• IUPAC Traditional name: 1-methyl-5-phenylpyrazole-3-carboxylic acid
• Synonyms: 1-methyl-5-phenyl-1H-pyrazole-3-carboxylic acid; 3-Carboxy-1-methyl-5-phenyl-1H-pyrazole; (3-Carboxy-1-methyl-1H-pyrazol-5-yl)benzene; 1-Methyl-5-phenyl-1H-pyrazole-3-carboxylic acid 97%

Database IDs

• CAS Number: 10199-53-8
• MDL Number: MFCD08271933
• PubChem SID: 162075068
• PubChem CID: 7537619

CALCULATED PROPERTIES

• Acid pKa: 3.163919
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.3002866
• LogD (pH = 7.4): -1.4399748
• Log P: 2.0117655
• Molar Refractivity: 66.8593 cm^3
• Polarizability: 22.17446 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 144-145°C

Safety Information

• Storage Warning: Harmful/Irritant

Product Information

• Purity: 97%