4-amino-N-cyclohexyl-1-ethyl-1H-pyrazole-3-carboxamide

• ChemBase ID: 57100
• Molecular Formular: C12H20N4O
• Molecular Mass: 236.3134
• Monoisotopic Mass: 236.16371128
• SMILES: n1(cc(c(n1)C(=O)NC1CCCCC1)N)CC
• Canonical SMILES: CCn1nc(c(c1)N)C(=O)NC1CCCCC1
• InChI: InChI=1S/C12H20N4O/c1-2-16-8-10(13)11(15-16)12(17)14-9-6-4-3-5-7-9/h8-9H,2-7,13H2,1H3,(H,14,17)
• InChIKey: CVRNLPKMUKIJEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-N-cyclohexyl-1-ethyl-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: 4-amino-N-cyclohexyl-1-ethylpyrazole-3-carboxamide
• Synonyms: 4-Amino-N-cyclohexyl-1-ethyl-1H-pyrazole-3-carboxamide

Database IDs

• MDL Number: MFCD04971117
• PubChem SID: 162061863
• PubChem CID: 7017456

CALCULATED PROPERTIES

• Acid pKa: 13.901068
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8384246
• LogD (pH = 7.4): 1.8384249
• Log P: 1.838425
• Molar Refractivity: 79.0277 cm^3
• Polarizability: 25.056143 Å^3
• Polar Surface Area: 72.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false