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

• ChemBase ID: 84514
• Molecular Formular: C7H5BrN4S
• Molecular Mass: 257.1104
• Monoisotopic Mass: 255.94182918
• SMILES: n1c(/C=C(/C(=S)N)\C#N)c(c[nH]1)Br
• Canonical SMILES: NC(=S)/C(=C/c1n[nH]cc1Br)/C#N
• InChI: InChI=1S/C7H5BrN4S/c8-5-3-11-12-6(5)1-4(2-9)7(10)13/h1,3H,(H2,10,13)(H,11,12)
• InChIKey: MTQXNQOEXAMSLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02090004
• PubChem SID: 162071630
• PubChem CID: 5709586

CALCULATED PROPERTIES

• Acid pKa: 11.161674
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.3374385
• LogD (pH = 7.4): 1.3375348
• Log P: 1.3374696
• Molar Refractivity: 58.7897 cm^3
• Polarizability: 21.611586 Å^3
• Polar Surface Area: 78.49 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true