N-methyl-3-(piperidin-3-yl)-1H-pyrazole-5-carboxamide hydrochloride

• ChemBase ID: 62797
• Molecular Formular: C10H17ClN4O
• Molecular Mass: 244.72118
• Monoisotopic Mass: 244.10908886
• SMILES: c1(cc(n[nH]1)C1CNCCC1)C(=O)NC.Cl
• Canonical SMILES: CNC(=O)c1[nH]nc(c1)C1CCCNC1.Cl
• InChI: InChI=1S/C10H16N4O.ClH/c1-11-10(15)9-5-8(13-14-9)7-3-2-4-12-6-7;/h5,7,12H,2-4,6H2,1H3,(H,11,15)(H,13,14);1H
• InChIKey: MJTFGVAPLFECQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-3-(piperidin-3-yl)-1H-pyrazole-5-carboxamide hydrochloride
• IUPAC Traditional name: N-methyl-5-(piperidin-3-yl)-2H-pyrazole-3-carboxamide hydrochloride
• Synonyms: 5-Piperidin-3-yl-2H-pyrazole-3-carboxylic acid methylamide hydrochloride

Database IDs

• MDL Number: MFCD21606075
• PubChem SID: 162028536
• PubChem CID: 71298809

CALCULATED PROPERTIES

• Acid pKa: 9.24205
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -3.5199194
• LogD (pH = 7.4): -2.482322
• Log P: -0.9914214
• Molar Refractivity: 58.4671 cm^3
• Polarizability: 21.7617 Å^3
• Polar Surface Area: 69.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false