2-chloro-N-[1-(thiophen-2-ylmethyl)-1H-pyrazol-5-yl]acetamide

• ChemBase ID: 252410
• Molecular Formular: C10H10ClN3OS
• Molecular Mass: 255.7239
• Monoisotopic Mass: 255.02331064
• SMILES: c1(n(ncc1)Cc1sccc1)NC(=O)CCl
• Canonical SMILES: ClCC(=O)Nc1ccnn1Cc1cccs1
• InChI: InChI=1S/C10H10ClN3OS/c11-6-10(15)13-9-3-4-12-14(9)7-8-2-1-5-16-8/h1-5H,6-7H2,(H,13,15)
• InChIKey: LXWNTYQLBOQPGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[1-(thiophen-2-ylmethyl)-1H-pyrazol-5-yl]acetamide
• IUPAC Traditional name: 2-chloro-N-[2-(thiophen-2-ylmethyl)pyrazol-3-yl]acetamide
• Synonyms: 2-chloro-N-[1-(thiophen-2-ylmethyl)-1H-pyrazol-5-yl]acetamide

Database IDs

• MDL Number: MFCD13195795
• PubChem SID: 164308320
• PubChem CID: 45791354

CALCULATED PROPERTIES

• Acid pKa: 13.132131
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9027361
• LogD (pH = 7.4): 1.9028039
• Log P: 1.9028056
• Molar Refractivity: 75.3334 cm^3
• Polarizability: 23.945587 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.71

Product Information

• Purity: 95%