3-(5-chlorothiophen-2-yl)-1-phenyl-1H-pyrazole-4-carboxylic acid

• ChemBase ID: 264332
• Molecular Formular: C14H9ClN2O2S
• Molecular Mass: 304.75146
• Monoisotopic Mass: 304.00732622
• SMILES: c1(c(nn(c1)c1ccccc1)c1sc(cc1)Cl)C(=O)O
• Canonical SMILES: Clc1ccc(s1)c1nn(cc1C(=O)O)c1ccccc1
• InChI: InChI=1S/C14H9ClN2O2S/c15-12-7-6-11(20-12)13-10(14(18)19)8-17(16-13)9-4-2-1-3-5-9/h1-8H,(H,18,19)
• InChIKey: KTIBMSOLDOLGQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-chlorothiophen-2-yl)-1-phenyl-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 3-(5-chlorothiophen-2-yl)-1-phenylpyrazole-4-carboxylic acid
• Synonyms: 3-(5-chlorothiophen-2-yl)-1-phenyl-1H-pyrazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD04623019
• PubChem SID: 164320242
• PubChem CID: 976634

CALCULATED PROPERTIES

• Acid pKa: 3.3477204
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1585228
• LogD (pH = 7.4): 0.88114524
• Log P: 4.2969117
• Molar Refractivity: 77.2947 cm^3
• Polarizability: 31.28475 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 209 - 211°C
• Hydrophobicity(logP): 4.11

Product Information

• Purity: 95%