5-amino-1-methyl-3-(methylsulfanyl)-1H-pyrazole-4-carboxamide

• ChemBase ID: 275415
• Molecular Formular: C6H10N4OS
• Molecular Mass: 186.2348
• Monoisotopic Mass: 186.05753196
• SMILES: c1(c(nn(c1N)C)SC)C(=O)N
• Canonical SMILES: CSc1nn(c(c1C(=O)N)N)C
• InChI: InChI=1S/C6H10N4OS/c1-10-4(7)3(5(8)11)6(9-10)12-2/h7H2,1-2H3,(H2,8,11)
• InChIKey: MRKQONLWSZEGSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-1-methyl-3-(methylsulfanyl)-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: 5-amino-1-methyl-3-(methylsulfanyl)pyrazole-4-carboxamide
• Synonyms: 5-amino-1-methyl-3-(methylsulfanyl)-1H-pyrazole-4-carboxamide

Database IDs

• CAS Number: 1196151-97-9
• MDL Number: MFCD08236782
• PubChem SID: 164331325
• PubChem CID: 18734721

CALCULATED PROPERTIES

• Acid pKa: 12.805879
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.3846616
• LogD (pH = 7.4): 0.38478586
• Log P: 0.3847859
• Molar Refractivity: 61.0659 cm^3
• Polarizability: 17.850971 Å^3
• Polar Surface Area: 86.93 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 173 - 175°C
• Hydrophobicity(logP): -1.46

Product Information

• Purity: 95%; 98%