5-chloro-1-methyl-N-(propan-2-yl)-1H-pyrazole-4-carboxamide

• ChemBase ID: 81778
• Molecular Formular: C8H12ClN3O
• Molecular Mass: 201.65338
• Monoisotopic Mass: 201.0668897
• SMILES: n1cc(c(n1C)Cl)C(=O)NC(C)C
• Canonical SMILES: CC(NC(=O)c1cnn(c1Cl)C)C
• InChI: InChI=1S/C8H12ClN3O/c1-5(2)11-8(13)6-4-10-12(3)7(6)9/h4-5H,1-3H3,(H,11,13)
• InChIKey: XIJZMYRMOZZHRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-1-methyl-N-(propan-2-yl)-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: 5-chloro-N-isopropyl-1-methylpyrazole-4-carboxamide
• Synonyms: 5-chloro-N-isopropyl-1-methyl-1H-pyrazole-4-carboxamide

Database IDs

• MDL Number: MFCD02089683
• PubChem SID: 162068897
• PubChem CID: 2777746

CALCULATED PROPERTIES

• Acid pKa: 12.293956
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.5678545
• LogD (pH = 7.4): 0.56785554
• Log P: 0.56786054
• Molar Refractivity: 62.9098 cm^3
• Polarizability: 19.259733 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true