N-[3-(5-amino-4-cyano-1-methyl-1H-pyrazol-3-yl)propyl]acetamide

• ChemBase ID: 255354
• Molecular Formular: C10H15N5O
• Molecular Mass: 221.259
• Monoisotopic Mass: 221.12766013
• SMILES: c1(c(n(nc1CCCNC(=O)C)C)N)C#N
• Canonical SMILES: N#Cc1c(CCCNC(=O)C)nn(c1N)C
• InChI: InChI=1S/C10H15N5O/c1-7(16)13-5-3-4-9-8(6-11)10(12)15(2)14-9/h3-5,12H2,1-2H3,(H,13,16)
• InChIKey: RQVYNUYEJGYPRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(5-amino-4-cyano-1-methyl-1H-pyrazol-3-yl)propyl]acetamide
• IUPAC Traditional name: N-[3-(5-amino-4-cyano-1-methylpyrazol-3-yl)propyl]acetamide
• Synonyms: N-[3-(5-amino-4-cyano-1-methyl-1H-pyrazol-3-yl)propyl]acetamide

Database IDs

• MDL Number: MFCD09971547
• PubChem SID: 164311264
• PubChem CID: 25658246

CALCULATED PROPERTIES

• Acid pKa: 14.423139
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.93086374
• LogD (pH = 7.4): -0.9306745
• Log P: -0.930672
• Molar Refractivity: 71.4861 cm^3
• Polarizability: 22.326836 Å^3
• Polar Surface Area: 96.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.415

Product Information

• Purity: 95%