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

• ChemBase ID: 816273
• Molecular Formular: C5H8N4OS
• Molecular Mass: 172.20822
• Monoisotopic Mass: 172.0418819
• SMILES: [nH]1nc(c(c1N)C(=O)N)SC
• Canonical SMILES: CSc1n[nH]c(c1C(=O)N)N
• InChI: InChI=1S/C5H8N4OS/c1-11-5-2(4(7)10)3(6)8-9-5/h1H3,(H2,7,10)(H3,6,8,9)
• InChIKey: MBHLPIXKNRKHEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-3-(methylsulfanyl)-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: 3-amino-5-(methylsulfanyl)-2H-pyrazole-4-carboxamide
• Synonyms: 5-AMINO-3-(METHYLTHIO)-1H-PYRAZOLE-4-CARBOXAMIDE

Database IDs

• CAS Number: 90914-35-5

CALCULATED PROPERTIES

• Acid pKa: 9.428236
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.26089
• LogD (pH = 7.4): 0.25715947
• Log P: 0.26110983
• Molar Refractivity: 45.8499 cm^3
• Polarizability: 16.104097 Å^3
• Polar Surface Area: 97.79 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%