1-(3-chlorophenyl)-4-hydroxy-1H-pyrazole-3-carboxylic acid

• ChemBase ID: 261658
• Molecular Formular: C10H7ClN2O3
• Molecular Mass: 238.62718
• Monoisotopic Mass: 238.01451977
• SMILES: n1c(c(cn1c1cc(Cl)ccc1)O)C(=O)O
• Canonical SMILES: Clc1cccc(c1)n1cc(c(n1)C(=O)O)O
• InChI: InChI=1S/C10H7ClN2O3/c11-6-2-1-3-7(4-6)13-5-8(14)9(12-13)10(15)16/h1-5,14H,(H,15,16)
• InChIKey: QLICPCLFCNLDGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-chlorophenyl)-4-hydroxy-1H-pyrazole-3-carboxylic acid
• IUPAC Traditional name: 1-(3-chlorophenyl)-4-hydroxypyrazole-3-carboxylic acid
• Synonyms: 1-(3-chlorophenyl)-4-hydroxy-1H-pyrazole-3-carboxylic acid

Database IDs

• MDL Number: MFCD11101750
• PubChem SID: 164317568
• PubChem CID: 43133823

CALCULATED PROPERTIES

• Acid pKa: 2.8424196
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.449097
• LogD (pH = 7.4): -0.4383933
• Log P: 3.0529768
• Molar Refractivity: 58.0896 cm^3
• Polarizability: 22.299742 Å^3
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 235 - 237°C
• Hydrophobicity(logP): 3.182

Product Information

• Purity: 95%