N,3-dimethyl-1-propyl-1H-pyrazole-5-carboxamide

• ChemBase ID: 122246
• Molecular Formular: C9H15N3O
• Molecular Mass: 181.2349
• Monoisotopic Mass: 181.12151212
• SMILES: c1(n(nc(c1)C)CCC)C(=O)NC
• Canonical SMILES: CCCn1nc(cc1C(=O)NC)C
• InChI: InChI=1S/C9H15N3O/c1-4-5-12-8(9(13)10-3)6-7(2)11-12/h6H,4-5H2,1-3H3,(H,10,13)
• InChIKey: HOFVCRLVLSTLNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,3-dimethyl-1-propyl-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N,5-dimethyl-2-propylpyrazole-3-carboxamide
• Synonyms: N,3-dimethyl-1-propyl-1H-pyrazole-5-carboxamide

Database IDs

• PubChem SID: 162216599
• PubChem CID: 16394847

CALCULATED PROPERTIES

• Acid pKa: 14.338912
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.40600687
• LogD (pH = 7.4): 0.40612236
• Log P: 0.40612388
• Molar Refractivity: 62.6781 cm^3
• Polarizability: 19.038986 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true