1-(2,4-difluorophenyl)-5-(thiophen-2-yl)-1H-pyrazole-3-carboxylic acid

• ChemBase ID: 254167
• Molecular Formular: C14H8F2N2O2S
• Molecular Mass: 306.2873264
• Monoisotopic Mass: 306.02745495
• SMILES: n1(c(cc(n1)C(=O)O)c1sccc1)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)n1nc(cc1c1cccs1)C(=O)O
• InChI: InChI=1S/C14H8F2N2O2S/c15-8-3-4-11(9(16)6-8)18-12(13-2-1-5-21-13)7-10(17-18)14(19)20/h1-7H,(H,19,20)
• InChIKey: JBUKVAKIRSAPNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,4-difluorophenyl)-5-(thiophen-2-yl)-1H-pyrazole-3-carboxylic acid
• IUPAC Traditional name: 1-(2,4-difluorophenyl)-5-(thiophen-2-yl)pyrazole-3-carboxylic acid
• Synonyms: 1-(2,4-difluorophenyl)-5-thien-2-yl-1H-pyrazole-3-carboxylic acid

Database IDs

• MDL Number: MFCD09802085
• PubChem SID: 164310077
• PubChem CID: 17529509

CALCULATED PROPERTIES

• Acid pKa: 3.1525276
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4103528
• LogD (pH = 7.4): 0.27882153
• Log P: 3.732276
• Molar Refractivity: 73.6403 cm^3
• Polarizability: 28.750599 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.615

Product Information

• Purity: 95%