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

• ChemBase ID: 267286
• Molecular Formular: C11H18N4O
• Molecular Mass: 222.28682
• Monoisotopic Mass: 222.14806122
• SMILES: c1(cn(nc1)C)C(=O)NCC1CCNCC1
• Canonical SMILES: Cn1ncc(c1)C(=O)NCC1CCNCC1
• InChI: InChI=1S/C11H18N4O/c1-15-8-10(7-14-15)11(16)13-6-9-2-4-12-5-3-9/h7-9,12H,2-6H2,1H3,(H,13,16)
• InChIKey: DDYKDAWXYOWGKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11168090
• PubChem SID: 164323196
• PubChem CID: 28742812

CALCULATED PROPERTIES

• Acid pKa: 13.429579
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.641498
• LogD (pH = 7.4): -2.9738228
• Log P: -0.42021883
• Molar Refractivity: 73.9109 cm^3
• Polarizability: 23.595875 Å^3
• Polar Surface Area: 58.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 175 - 177°C
• Hydrophobicity(logP): -0.369

Product Information

• Purity: 95%