1-methyl-N-(piperidin-4-yl)-1H-pyrazole-4-carboxamide

• ChemBase ID: 264097
• Molecular Formular: C10H16N4O
• Molecular Mass: 208.26024
• Monoisotopic Mass: 208.13241115
• SMILES: c1(C(=O)NC2CCNCC2)cn(nc1)C
• Canonical SMILES: Cn1ncc(c1)C(=O)NC1CCNCC1
• InChI: InChI=1S/C10H16N4O/c1-14-7-8(6-12-14)10(15)13-9-2-4-11-5-3-9/h6-7,9,11H,2-5H2,1H3,(H,13,15)
• InChIKey: IRSAICAJPYRZHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-N-(piperidin-4-yl)-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: 1-methyl-N-(piperidin-4-yl)pyrazole-4-carboxamide
• Synonyms: 1-methyl-N-(piperidin-4-yl)-1H-pyrazole-4-carboxamide

Database IDs

• MDL Number: MFCD11168086
• PubChem SID: 164320007
• PubChem CID: 28742781

CALCULATED PROPERTIES

• Acid pKa: 13.53541
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -4.1010356
• LogD (pH = 7.4): -3.416696
• Log P: -0.88081956
• Molar Refractivity: 69.0929 cm^3
• Polarizability: 21.760593 Å^3
• Polar Surface Area: 58.95 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 204 - 206°C
• Hydrophobicity(logP): -0.988

Product Information

• Purity: 95%