3-(4-chloro-1H-pyrazol-1-yl)butanethioamide

• ChemBase ID: 266835
• Molecular Formular: C7H10ClN3S
• Molecular Mass: 203.6924
• Monoisotopic Mass: 203.02839602
• SMILES: n1(ncc(c1)Cl)C(CC(=S)N)C
• Canonical SMILES: CC(n1cc(cn1)Cl)CC(=S)N
• InChI: InChI=1S/C7H10ClN3S/c1-5(2-7(9)12)11-4-6(8)3-10-11/h3-5H,2H2,1H3,(H2,9,12)
• InChIKey: ZCQITIVMYGCFHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-chloro-1H-pyrazol-1-yl)butanethioamide
• IUPAC Traditional name: 3-(4-chloropyrazol-1-yl)butanethioamide
• Synonyms: 3-(4-chloro-1H-pyrazol-1-yl)butanethioamide

Database IDs

• MDL Number: MFCD08558184
• PubChem SID: 164322745
• PubChem CID: 19616577

CALCULATED PROPERTIES

• Acid pKa: 12.714323
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.2196027
• LogD (pH = 7.4): 1.2196182
• Log P: 1.2196486
• Molar Refractivity: 64.7821 cm^3
• Polarizability: 20.972095 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 128 - 130°C
• Hydrophobicity(logP): 1.072

Product Information

• Purity: 95%