2-(3-amino-1H-pyrazol-1-yl)-N,N-dimethylacetamide

• ChemBase ID: 267862
• Molecular Formular: C7H12N4O
• Molecular Mass: 168.19638
• Monoisotopic Mass: 168.10111102
• SMILES: n1(nc(cc1)N)CC(=O)N(C)C
• Canonical SMILES: CN(C(=O)Cn1ccc(n1)N)C
• InChI: InChI=1S/C7H12N4O/c1-10(2)7(12)5-11-4-3-6(8)9-11/h3-4H,5H2,1-2H3,(H2,8,9)
• InChIKey: RMGGQGYJERSBJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-amino-1H-pyrazol-1-yl)-N,N-dimethylacetamide
• IUPAC Traditional name: 2-(3-aminopyrazol-1-yl)-N,N-dimethylacetamide
• Synonyms: 2-(3-amino-1H-pyrazol-1-yl)-N,N-dimethylacetamide

Database IDs

• MDL Number: MFCD12149375
• PubChem SID: 164323772
• PubChem CID: 47003138

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.72021747
• LogD (pH = 7.4): -0.7150362
• Log P: -0.7149697
• Molar Refractivity: 57.6755 cm^3
• Polarizability: 16.878057 Å^3
• Polar Surface Area: 64.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 58 - 60°C
• Hydrophobicity(logP): -0.831

Product Information

• Purity: 95%