1-(azepan-4-yl)-N-methyl-1H-pyrazole-4-carboxamide

• ChemBase ID: 62675
• Molecular Formular: C11H18N4O
• Molecular Mass: 222.28682
• Monoisotopic Mass: 222.14806122
• SMILES: c1(cn(nc1)C1CCNCCC1)C(=O)NC
• Canonical SMILES: CNC(=O)c1cnn(c1)C1CCNCCC1
• InChI: InChI=1S/C11H18N4O/c1-12-11(16)9-7-14-15(8-9)10-3-2-5-13-6-4-10/h7-8,10,13H,2-6H2,1H3,(H,12,16)
• InChIKey: WBFZVLNLBNKXHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(azepan-4-yl)-N-methyl-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: 1-(azepan-4-yl)-N-methylpyrazole-4-carboxamide
• Synonyms: 1-Azepan-4-yl-1H-pyrazole-4-carboxylic acid methylamide

Database IDs

• MDL Number: MFCD18381740
• PubChem SID: 162028414
• PubChem CID: 66510014

CALCULATED PROPERTIES

• Acid pKa: 13.317222
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.5976212
• LogD (pH = 7.4): -3.2160988
• Log P: -0.3634569
• Molar Refractivity: 73.7375 cm^3
• Polarizability: 23.595541 Å^3
• Polar Surface Area: 58.95 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false