4-hydroxy-1-(2,4,6-trichlorophenyl)-1H-pyrazole-3-carboxylic acid

• ChemBase ID: 270891
• Molecular Formular: C10H5Cl3N2O3
• Molecular Mass: 307.5173
• Monoisotopic Mass: 305.93657507
• SMILES: n1(nc(c(c1)O)C(=O)O)c1c(cc(cc1Cl)Cl)Cl
• Canonical SMILES: Clc1cc(Cl)c(c(c1)Cl)n1cc(c(n1)C(=O)O)O
• InChI: InChI=1S/C10H5Cl3N2O3/c11-4-1-5(12)9(6(13)2-4)15-3-7(16)8(14-15)10(17)18/h1-3,16H,(H,17,18)
• InChIKey: FPZUCNBUSYYDKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-1-(2,4,6-trichlorophenyl)-1H-pyrazole-3-carboxylic acid
• IUPAC Traditional name: 4-hydroxy-1-(2,4,6-trichlorophenyl)pyrazole-3-carboxylic acid
• Synonyms: 4-hydroxy-1-(2,4,6-trichlorophenyl)-1H-pyrazole-3-carboxylic acid

Database IDs

• MDL Number: MFCD11523851
• PubChem SID: 164326801
• PubChem CID: 43133851

CALCULATED PROPERTIES

• Acid pKa: 2.842191
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.65699
• LogD (pH = 7.4): 0.7696469
• Log P: 4.2610664
• Molar Refractivity: 67.6992 cm^3
• Polarizability: 26.24117 Å^3
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 194 - 196°C
• Hydrophobicity(logP): 4.613

Product Information

• Purity: 95%