2-(4-amino-1H-pyrazol-1-yl)-N-cyclopropylacetamide

• ChemBase ID: 260377
• Molecular Formular: C8H12N4O
• Molecular Mass: 180.20708
• Monoisotopic Mass: 180.10111102
• SMILES: n1(ncc(c1)N)CC(=O)NC1CC1
• Canonical SMILES: O=C(Cn1ncc(c1)N)NC1CC1
• InChI: InChI=1S/C8H12N4O/c9-6-3-10-12(4-6)5-8(13)11-7-1-2-7/h3-4,7H,1-2,5,9H2,(H,11,13)
• InChIKey: PBCACWFJEWFBAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-amino-1H-pyrazol-1-yl)-N-cyclopropylacetamide
• IUPAC Traditional name: 2-(4-aminopyrazol-1-yl)-N-cyclopropylacetamide
• Synonyms: 2-(4-amino-1H-pyrazol-1-yl)-N-cyclopropylacetamide

Database IDs

• MDL Number: MFCD11128205
• PubChem SID: 164316287
• PubChem CID: 28373958

CALCULATED PROPERTIES

• Acid pKa: 14.970624
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.0675713
• LogD (pH = 7.4): -1.0675392
• Log P: -1.0675387
• Molar Refractivity: 59.6765 cm^3
• Polarizability: 18.002012 Å^3
• Polar Surface Area: 72.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.067

Product Information

• Purity: 95%