1-(5-amino-3-methyl-1H-pyrazol-4-yl)ethan-1-one

• ChemBase ID: 61134
• Molecular Formular: C6H9N3O
• Molecular Mass: 139.15516
• Monoisotopic Mass: 139.07456192
• SMILES: c1(c([nH]nc1C)N)C(=O)C
• Canonical SMILES: CC(=O)c1c(N)[nH]nc1C
• InChI: InChI=1S/C6H9N3O/c1-3-5(4(2)10)6(7)9-8-3/h1-2H3,(H3,7,8,9)
• InChIKey: XYPSOOKVMCUCIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-amino-3-methyl-1H-pyrazol-4-yl)ethan-1-one
• IUPAC Traditional name: 1-(3-amino-5-methyl-2H-pyrazol-4-yl)ethanone
• Synonyms: 1-(5-Amino-3-methyl-1H-pyrazol-4-yl)ethanone

Database IDs

• MDL Number: MFCD19103630
• PubChem SID: 162026875
• PubChem CID: 12058299

CALCULATED PROPERTIES

• Acid pKa: 12.462584
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.13121262
• LogD (pH = 7.4): -0.12331218
• Log P: -0.12318745
• Molar Refractivity: 38.6934 cm^3
• Polarizability: 13.810147 Å^3
• Polar Surface Area: 71.77 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false