4-[(4-chloro-1H-pyrazol-1-yl)methyl]thiophene-2-carboxylic acid

• ChemBase ID: 283782
• Molecular Formular: C9H7ClN2O2S
• Molecular Mass: 242.68208
• Monoisotopic Mass: 241.99167615
• SMILES: c1(scc(c1)Cn1ncc(c1)Cl)C(=O)O
• Canonical SMILES: Clc1cnn(c1)Cc1csc(c1)C(=O)O
• InChI: InChI=1S/C9H7ClN2O2S/c10-7-2-11-12(4-7)3-6-1-8(9(13)14)15-5-6/h1-2,4-5H,3H2,(H,13,14)
• InChIKey: WGFXMSKSEJEUQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4-chloro-1H-pyrazol-1-yl)methyl]thiophene-2-carboxylic acid
• IUPAC Traditional name: 4-[(4-chloropyrazol-1-yl)methyl]thiophene-2-carboxylic acid
• Synonyms: 4-[(4-chloro-1H-pyrazol-1-yl)methyl]thiophene-2-carboxylic acid

Database IDs

• MDL Number: MFCD06803412
• PubChem SID: 180669313
• PubChem CID: 19620559

CALCULATED PROPERTIES

• Acid pKa: 3.3378136
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.15129223
• LogD (pH = 7.4): -1.1181697
• Log P: 2.300088
• Molar Refractivity: 68.5249 cm^3
• Polarizability: 21.551126 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.528

Product Information

• Purity: 95%