3-(4-chloro-1-methyl-1H-pyrazol-3-yl)-2-cyanoprop-2-enethioamide

• ChemBase ID: 84513
• Molecular Formular: C8H7ClN4S
• Molecular Mass: 226.68598
• Monoisotopic Mass: 226.00799492
• SMILES: n1c(c(cn1C)Cl)/C=C(/C(=S)N)\C#N
• Canonical SMILES: Cn1cc(c(n1)/C=C(/C(=S)N)\C#N)Cl
• InChI: InChI=1S/C8H7ClN4S/c1-13-4-6(9)7(12-13)2-5(3-10)8(11)14/h2,4H,1H3,(H2,11,14)
• InChIKey: VWDFWFWYOPNAAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-chloro-1-methyl-1H-pyrazol-3-yl)-2-cyanoprop-2-enethioamide
• IUPAC Traditional name: 3-(4-chloro-1-methylpyrazol-3-yl)-2-cyanoprop-2-enethioamide
• Synonyms: 3-(4-chloro-1-methyl-1H-pyrazol-3-yl)-2-cyanoprop-2-enethioamide

Database IDs

• MDL Number: MFCD02180568
• PubChem SID: 162071629
• PubChem CID: 5709585

CALCULATED PROPERTIES

• Acid pKa: 11.15982
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2964213
• LogD (pH = 7.4): 1.2965039
• Log P: 1.2964377
• Molar Refractivity: 71.1877 cm^3
• Polarizability: 22.435947 Å^3
• Polar Surface Area: 67.63 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true