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

• ChemBase ID: 62117
• Molecular Formular: C10H16N4O
• Molecular Mass: 208.26024
• Monoisotopic Mass: 208.13241115
• SMILES: c1(cn(nc1)C1CCNCCC1)C(=O)N
• Canonical SMILES: NC(=O)c1cnn(c1)C1CCNCCC1
• InChI: InChI=1S/C10H16N4O/c11-10(15)8-6-13-14(7-8)9-2-1-4-12-5-3-9/h6-7,9,12H,1-5H2,(H2,11,15)
• InChIKey: KXNOBYOOZFNSGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(azepan-4-yl)-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: 1-(azepan-4-yl)pyrazole-4-carboxamide
• Synonyms: 1-Azepan-4-yl-1H-pyrazole-4-carboxylic acid amide

Database IDs

• MDL Number: MFCD18381739
• PubChem SID: 162027856
• PubChem CID: 66510013

CALCULATED PROPERTIES

• Acid pKa: 12.953479
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.8212624
• LogD (pH = 7.4): -3.4386222
• Log P: -0.587133
• Molar Refractivity: 68.8408 cm^3
• Polarizability: 21.760384 Å^3
• Polar Surface Area: 72.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false