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

• ChemBase ID: 284652
• Molecular Formular: C9H14N4O
• Molecular Mass: 194.23366
• Monoisotopic Mass: 194.11676109
• SMILES: c1(cc(n[nH]1)C1CNCCC1)C(=O)N
• Canonical SMILES: NC(=O)c1[nH]nc(c1)C1CCCNC1
• InChI: InChI=1S/C9H14N4O/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)
• InChIKey: FENMNPGYHPABRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(piperidin-3-yl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: 5-(piperidin-3-yl)-2H-pyrazole-3-carboxamide
• Synonyms: 3-(piperidin-3-yl)-1H-pyrazole-5-carboxamide

Database IDs

• MDL Number: MFCD18381686
• PubChem SID: 180670183
• PubChem CID: 66510100

CALCULATED PROPERTIES

• Acid pKa: 9.256318
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -3.743735
• LogD (pH = 7.4): -2.706818
• Log P: -1.19883
• Molar Refractivity: 53.5704 cm^3
• Polarizability: 19.92832 Å^3
• Polar Surface Area: 83.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.019

Product Information

• Purity: 95%