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

• ChemBase ID: 41037
• Molecular Formular: C11H9ClN2O2
• Molecular Mass: 236.65436
• Monoisotopic Mass: 236.03525522
• SMILES: c1(c(nn(c1Cl)C)c1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)c1c(nn(c1Cl)C)c1ccccc1
• InChI: InChI=1S/C11H9ClN2O2/c1-14-10(12)8(11(15)16)9(13-14)7-5-3-2-4-6-7/h2-6H,1H3,(H,15,16)
• InChIKey: HHJCGJQZUGPCRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 191419-14-4
• MDL Number: MFCD01314939
• PubChem SID: 162045800
• PubChem CID: 2763768

CALCULATED PROPERTIES

• Acid pKa: 3.2576923
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.18123691
• LogD (pH = 7.4): -1.0252678
• Log P: 2.4108198
• Molar Refractivity: 71.7877 cm^3
• Polarizability: 24.111612 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 176 - 177 °C; 176-177°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%