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

• ChemBase ID: 113080
• Molecular Formular: C6H9N3O
• Molecular Mass: 139.15516
• Monoisotopic Mass: 139.07456192
• SMILES: c1(c(n(nc1)C)N)C(=O)C
• Canonical SMILES: CC(=O)c1cnn(c1N)C
• InChI: InChI=1S/C6H9N3O/c1-4(10)5-3-8-9(2)6(5)7/h3H,7H2,1-2H3
• InChIKey: IRMMPGYRIXATFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 856860-17-8
• MDL Number: MFCD19213343
• PubChem SID: 162098297
• PubChem CID: 11412428

CALCULATED PROPERTIES

• Acid pKa: 15.47691
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.13148706
• LogD (pH = 7.4): -0.13088919
• Log P: -0.13088155
• Molar Refractivity: 49.3179 cm^3
• Polarizability: 13.809429 Å^3
• Polar Surface Area: 60.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.145

Product Information

• Purity: >97%; 95%