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

• ChemBase ID: 62799
• Molecular Formular: C9H15ClN4O
• Molecular Mass: 230.6946
• Monoisotopic Mass: 230.0934388
• SMILES: c1(cc(n[nH]1)C1CNCCC1)C(=O)N.Cl
• Canonical SMILES: NC(=O)c1[nH]nc(c1)C1CCCNC1.Cl
• InChI: InChI=1S/C9H14N4O.ClH/c10-9(14)8-4-7(12-13-8)6-2-1-3-11-5-6;/h4,6,11H,1-3,5H2,(H2,10,14)(H,12,13);1H
• InChIKey: JULDLKARSWNDRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD21606077
• PubChem SID: 162028538
• PubChem CID: 71298811

CALCULATED PROPERTIES

• Acid pKa: 12.108528
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -3.7004762
• LogD (pH = 7.4): -2.8139353
• Log P: -0.49741054
• Molar Refractivity: 53.7285 cm^3
• Polarizability: 19.931314 Å^3
• Polar Surface Area: 83.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.359

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%