1-(3,5-dichlorophenyl)-5-(thiophen-2-yl)-1H-pyrazole-3-carboxylic acid

• ChemBase ID: 253612
• Molecular Formular: C14H8Cl2N2O2S
• Molecular Mass: 339.19652
• Monoisotopic Mass: 337.96835387
• SMILES: n1(c(cc(n1)C(=O)O)c1sccc1)c1cc(cc(c1)Cl)Cl
• Canonical SMILES: Clc1cc(Cl)cc(c1)n1nc(cc1c1cccs1)C(=O)O
• InChI: InChI=1S/C14H8Cl2N2O2S/c15-8-4-9(16)6-10(5-8)18-12(13-2-1-3-21-13)7-11(17-18)14(19)20/h1-7H,(H,19,20)
• InChIKey: OCMYLDIORBKQFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,5-dichlorophenyl)-5-(thiophen-2-yl)-1H-pyrazole-3-carboxylic acid
• IUPAC Traditional name: 1-(3,5-dichlorophenyl)-5-(thiophen-2-yl)pyrazole-3-carboxylic acid
• Synonyms: 1-(3,5-dichlorophenyl)-5-thien-2-yl-1H-pyrazole-3-carboxylic acid

Database IDs

• MDL Number: MFCD09373413
• PubChem SID: 164309522
• PubChem CID: 16227927

CALCULATED PROPERTIES

• Acid pKa: 3.1527479
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3332336
• LogD (pH = 7.4): 1.2015406
• Log P: 4.6549616
• Molar Refractivity: 82.8171 cm^3
• Polarizability: 33.122944 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.755

Product Information

• Purity: 95%