1-(5-amino-3-cyclopropyl-1H-pyrazol-1-yl)propan-2-one

• ChemBase ID: 60309
• Molecular Formular: C9H13N3O
• Molecular Mass: 179.21902
• Monoisotopic Mass: 179.10586205
• SMILES: n1(c(cc(n1)C1CC1)N)CC(=O)C
• Canonical SMILES: CC(=O)Cn1nc(cc1N)C1CC1
• InChI: InChI=1S/C9H13N3O/c1-6(13)5-12-9(10)4-8(11-12)7-2-3-7/h4,7H,2-3,5,10H2,1H3
• InChIKey: QJMXYCIOSULMRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-amino-3-cyclopropyl-1H-pyrazol-1-yl)propan-2-one
• IUPAC Traditional name: 1-(5-amino-3-cyclopropylpyrazol-1-yl)propan-2-one
• Synonyms: 1-(5-Amino-3-cyclopropyl-1H-pyrazol-1-yl)acetone

Database IDs

• MDL Number: MFCD19103338
• PubChem SID: 162026050
• PubChem CID: 53371442

CALCULATED PROPERTIES

• Acid pKa: 17.77492
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.3671803
• LogD (pH = 7.4): 0.38007918
• Log P: 0.38024616
• Molar Refractivity: 60.5415 cm^3
• Polarizability: 18.59971 Å^3
• Polar Surface Area: 60.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false