ethyl 2H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazole-3-carboxylate

• ChemBase ID: 38124
• Molecular Formular: C11H16N2O2
• Molecular Mass: 208.25694
• Monoisotopic Mass: 208.12117776
• SMILES: c1([nH]nc2c1CCCCC2)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1[nH]nc2c1CCCCC2
• InChI: InChI=1S/C11H16N2O2/c1-2-15-11(14)10-8-6-4-3-5-7-9(8)12-13-10/h2-7H2,1H3,(H,12,13)
• InChIKey: JWDQKFKVGKGCCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazole-3-carboxylate
• IUPAC Traditional name: ethyl 2H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazole-3-carboxylate
• Synonyms: Ethyl 2,4,5,6,7,8-hexahydrocyclohepta[c]pyrazole-3-carboxylate

Database IDs

• MDL Number: MFCD12028430
• PubChem SID: 161001431
• PubChem CID: 20094653

CALCULATED PROPERTIES

• Acid pKa: 10.264424
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3284056
• LogD (pH = 7.4): 2.3278756
• Log P: 2.3284547
• Molar Refractivity: 58.0562 cm^3
• Polarizability: 21.74925 Å^3
• Polar Surface Area: 54.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false