N-(4-hydroxycyclohexyl)-2-(trimethyl-1H-pyrazol-4-yl)acetamide

• ChemBase ID: 285804
• Molecular Formular: C14H23N3O2
• Molecular Mass: 265.35132
• Monoisotopic Mass: 265.17902699
• SMILES: c1(c(n(nc1C)C)C)CC(=O)NC1CCC(CC1)O
• Canonical SMILES: OC1CCC(CC1)NC(=O)Cc1c(C)nn(c1C)C
• InChI: InChI=1S/C14H23N3O2/c1-9-13(10(2)17(3)16-9)8-14(19)15-11-4-6-12(18)7-5-11/h11-12,18H,4-8H2,1-3H3,(H,15,19)
• InChIKey: VSTQFQPDWIVCFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-hydroxycyclohexyl)-2-(trimethyl-1H-pyrazol-4-yl)acetamide
• IUPAC Traditional name: N-(4-hydroxycyclohexyl)-2-(trimethylpyrazol-4-yl)acetamide
• Synonyms: N-(4-hydroxycyclohexyl)-2-(1,3,5-trimethyl-1H-pyrazol-4-yl)acetamide

Database IDs

• MDL Number: MFCD12639021
• PubChem SID: 180671335
• PubChem CID: 43394182

CALCULATED PROPERTIES

• Acid pKa: 15.066983
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.19680722
• LogD (pH = 7.4): 0.19904253
• Log P: 0.19907111
• Molar Refractivity: 85.4128 cm^3
• Polarizability: 28.26718 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.813

Product Information

• Purity: 95%