2-methyl-2H,4H,6H-thieno[3,4-c]pyrazol-3-amine

• ChemBase ID: 60268
• Molecular Formular: C6H9N3S
• Molecular Mass: 155.22076
• Monoisotopic Mass: 155.0517183
• SMILES: c12c(n(nc1CSC2)C)N
• Canonical SMILES: Nc1n(C)nc2c1CSC2
• InChI: InChI=1S/C6H9N3S/c1-9-6(7)4-2-10-3-5(4)8-9/h2-3,7H2,1H3
• InChIKey: KGKMOASZDHGIJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-2H,4H,6H-thieno[3,4-c]pyrazol-3-amine
• IUPAC Traditional name: 2-methyl-4H,6H-thieno[3,4-c]pyrazol-3-amine
• Synonyms: 2-Methyl-2,6-dihydro-4H-thieno[3,4-c]pyrazol-3-amine; 2-methyl-4,6-dihydro-2H-thieno[3,4-c]pyrazol-3-amine

Database IDs

• CAS Number: 214542-56-0
• MDL Number: MFCD18446979
• PubChem SID: 162026009
• PubChem CID: 45121297

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.053006884
• LogD (pH = 7.4): 0.05385425
• Log P: 0.053865064
• Molar Refractivity: 54.5906 cm^3
• Polarizability: 16.054573 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false