1-(azepan-4-yl)-N,N-dimethyl-1H-pyrazole-4-carboxamide

• ChemBase ID: 62665
• Molecular Formular: C12H20N4O
• Molecular Mass: 236.3134
• Monoisotopic Mass: 236.16371128
• SMILES: c1(cn(nc1)C1CCNCCC1)C(=O)N(C)C
• Canonical SMILES: O=C(c1cnn(c1)C1CCNCCC1)N(C)C
• InChI: InChI=1S/C12H20N4O/c1-15(2)12(17)10-8-14-16(9-10)11-4-3-6-13-7-5-11/h8-9,11,13H,3-7H2,1-2H3
• InChIKey: DJOJNWKIWIFLAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(azepan-4-yl)-N,N-dimethyl-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: 1-(azepan-4-yl)-N,N-dimethylpyrazole-4-carboxamide
• Synonyms: 1-Azepan-4-yl-1H-pyrazole-4-carboxylic acid dimethylamide

Database IDs

• MDL Number: MFCD18381635
• PubChem SID: 162028404
• PubChem CID: 66509863

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.373946
• LogD (pH = 7.4): -2.992453
• Log P: -0.13978083
• Molar Refractivity: 78.6342 cm^3
• Polarizability: 25.432169 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false