ethyl 5-(adamantan-1-yl)-1H-pyrazole-3-carboxylate

• ChemBase ID: 248717
• Molecular Formular: C16H22N2O2
• Molecular Mass: 274.35808
• Monoisotopic Mass: 274.16812795
• SMILES: c1(n[nH]c(C23CC4CC(C2)CC(C3)C4)c1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1n[nH]c(c1)C12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C16H22N2O2/c1-2-20-15(19)13-6-14(18-17-13)16-7-10-3-11(8-16)5-12(4-10)9-16/h6,10-12H,2-5,7-9H2,1H3,(H,17,18)
• InChIKey: SEXUEEFAAHZGSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-(adamantan-1-yl)-1H-pyrazole-3-carboxylate
• IUPAC Traditional name: ethyl 5-(adamantan-1-yl)-1H-pyrazole-3-carboxylate
• Synonyms: ethyl 5-(adamantan-1-yl)-1H-pyrazole-3-carboxylate

Database IDs

• PubChem SID: 164304627
• PubChem CID: 69285496

CALCULATED PROPERTIES

• Acid pKa: 10.066265
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0921957
• LogD (pH = 7.4): 3.0912955
• Log P: 3.092208
• Molar Refractivity: 76.7329 cm^3
• Polarizability: 29.56834 Å^3
• Polar Surface Area: 54.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 192 - 194°C
• Hydrophobicity(logP): 5.205

Product Information

• Purity: 95%