3-(3-amino-1H-pyrazol-1-yl)-N,N-dimethylpropanamide

• ChemBase ID: 278419
• Molecular Formular: C8H14N4O
• Molecular Mass: 182.22296
• Monoisotopic Mass: 182.11676109
• SMILES: c1c(nn(c1)CCC(=O)N(C)C)N
• Canonical SMILES: CN(C(=O)CCn1ccc(n1)N)C
• InChI: InChI=1S/C8H14N4O/c1-11(2)8(13)4-6-12-5-3-7(9)10-12/h3,5H,4,6H2,1-2H3,(H2,9,10)
• InChIKey: PKDGAQWUHZZHSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12813300
• PubChem SID: 164334329
• PubChem CID: 54594880

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.4844666
• LogD (pH = 7.4): -0.47803956
• Log P: -0.47795698
• Molar Refractivity: 62.3749 cm^3
• Polarizability: 18.708954 Å^3
• Polar Surface Area: 64.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.776

Product Information

• Purity: 95%