4-(3-amino-1H-pyrazol-1-yl)-N,N-dimethylbutanamide

• ChemBase ID: 275790
• Molecular Formular: C9H16N4O
• Molecular Mass: 196.24954
• Monoisotopic Mass: 196.13241115
• SMILES: n1c(ccn1CCCC(=O)N(C)C)N
• Canonical SMILES: O=C(N(C)C)CCCn1ccc(n1)N
• InChI: InChI=1S/C9H16N4O/c1-12(2)9(14)4-3-6-13-7-5-8(10)11-13/h5,7H,3-4,6H2,1-2H3,(H2,10,11)
• InChIKey: PFWCDVKDFGCVGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-amino-1H-pyrazol-1-yl)-N,N-dimethylbutanamide
• IUPAC Traditional name: 4-(3-aminopyrazol-1-yl)-N,N-dimethylbutanamide
• Synonyms: 4-(3-amino-1H-pyrazol-1-yl)-N,N-dimethylbutanamide

Database IDs

• MDL Number: MFCD16073541
• PubChem SID: 164331700
• PubChem CID: 54593862

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.19588237
• LogD (pH = 7.4): -0.18937933
• Log P: -0.18929578
• Molar Refractivity: 67.1299 cm^3
• Polarizability: 20.541975 Å^3
• Polar Surface Area: 64.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.669

Product Information

• Purity: 95%