4-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)benzoic acid

• ChemBase ID: 17514
• Molecular Formular: C12H11ClN2O2
• Molecular Mass: 250.68094
• Monoisotopic Mass: 250.05090528
• SMILES: n1(c2ccc(cc2)C(=O)O)c(c(c(n1)C)Cl)C
• Canonical SMILES: OC(=O)c1ccc(cc1)n1nc(c(c1C)Cl)C
• InChI: InChI=1S/C12H11ClN2O2/c1-7-11(13)8(2)15(14-7)10-5-3-9(4-6-10)12(16)17/h3-6H,1-2H3,(H,16,17)
• InChIKey: JDRIGXMTCWAPQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)benzoic acid
• IUPAC Traditional name: 4-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoic acid
• Synonyms: 4-(4-Chloro-3,5-dimethyl-pyrazol-1-yl)-benzoic acid; 4-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)benzoic acid

Database IDs

• MDL Number: MFCD06371355
• PubChem SID: 160980821
• PubChem CID: 2456570

CALCULATED PROPERTIES

• Acid pKa: 4.6031137
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7019476
• LogD (pH = 7.4): -0.07382883
• Log P: 2.6516235
• Molar Refractivity: 66.2219 cm^3
• Polarizability: 25.17513 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 224 - 226°C
• Hydrophobicity(logP): 3.634

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%