N-(2-hydroxyethyl)-3-(piperidin-3-yl)-1H-pyrazole-5-carboxamide hydrochloride

• ChemBase ID: 62795
• Molecular Formular: C11H19ClN4O2
• Molecular Mass: 274.74716
• Monoisotopic Mass: 274.11965355
• SMILES: c1(cc(n[nH]1)C1CNCCC1)C(=O)NCCO.Cl
• Canonical SMILES: OCCNC(=O)c1[nH]nc(c1)C1CCCNC1.Cl
• InChI: InChI=1S/C11H18N4O2.ClH/c16-5-4-13-11(17)10-6-9(14-15-10)8-2-1-3-12-7-8;/h6,8,12,16H,1-5,7H2,(H,13,17)(H,14,15);1H
• InChIKey: OXTHJMRVHBKPBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD21606074
• PubChem SID: 162028534
• PubChem CID: 71298808

CALCULATED PROPERTIES

• Acid pKa: 9.238676
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -4.209986
• LogD (pH = 7.4): -3.172215
• Log P: -1.6853069
• Molar Refractivity: 64.7594 cm^3
• Polarizability: 24.249609 Å^3
• Polar Surface Area: 90.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false