4-(4-amino-1H-pyrazol-1-yl)-N-methylbutanamide

• ChemBase ID: 308617
• Molecular Formular: C8H14N4O
• Molecular Mass: 182.22296
• Monoisotopic Mass: 182.11676109
• SMILES: n1n(cc(c1)N)CCCC(=O)NC
• Canonical SMILES: CNC(=O)CCCn1ncc(c1)N
• InChI: InChI=1S/C8H14N4O/c1-10-8(13)3-2-4-12-6-7(9)5-11-12/h5-6H,2-4,9H2,1H3,(H,10,13)
• InChIKey: JOQDEWDSRGYFTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-amino-1H-pyrazol-1-yl)-N-methylbutanamide
• IUPAC Traditional name: 4-(4-aminopyrazol-1-yl)-N-methylbutanamide
• Synonyms: 4-(4-amino-1H-pyrazol-1-yl)-N-methylbutanamide

Database IDs

• CAS Number: 1172806-52-8
• MDL Number: MFCD11053216

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.0074685
• LogD (pH = 7.4): -1.0074298
• Log P: -1.0074294
• Molar Refractivity: 61.9197 cm^3
• Polarizability: 18.716795 Å^3
• Polar Surface Area: 72.94 Å^2