N-(2,2,6,6-tetramethylpiperidin-4-yl)-1H-pyrazole-3-carboxamide

• ChemBase ID: 76619
• Molecular Formular: C13H22N4O
• Molecular Mass: 250.33998
• Monoisotopic Mass: 250.17936134
• SMILES: n1c(cc[nH]1)C(=O)NC1CC(C)(C)NC(C1)(C)C
• Canonical SMILES: O=C(c1cc[nH]n1)NC1CC(C)(C)NC(C1)(C)C
• InChI: InChI=1S/C13H22N4O/c1-12(2)7-9(8-13(3,4)17-12)15-11(18)10-5-6-14-16-10/h5-6,9,17H,7-8H2,1-4H3,(H,14,16)(H,15,18)
• InChIKey: KRCPLLRGUAVQQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,2,6,6-tetramethylpiperidin-4-yl)-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: N-(2,2,6,6-tetramethylpiperidin-4-yl)-1H-pyrazole-3-carboxamide
• Synonyms: N-(2,2,6,6-Tetramethylpiperidin-4-yl)-1H-pyrazole-3-carboxamide

Database IDs

• MDL Number: MFCD03133798
• PubChem SID: 162041523
• PubChem CID: 580065

CALCULATED PROPERTIES

• Acid pKa: 12.287104
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -2.4566593
• LogD (pH = 7.4): -2.0202298
• Log P: 0.66290146
• Molar Refractivity: 71.6189 cm^3
• Polarizability: 27.354258 Å^3
• Polar Surface Area: 69.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant