ethyl 4,5,6,7-tetrahydro-1H-indazole-5-carboxylate

• ChemBase ID: 293049
• Molecular Formular: C10H14N2O2
• Molecular Mass: 194.23036
• Monoisotopic Mass: 194.1055277
• SMILES: O=C(C1Cc2c([nH]nc2)CC1)OCC
• Canonical SMILES: CCOC(=O)C1CCc2c(C1)cn[nH]2
• InChI: InChI=1S/C10H14N2O2/c1-2-14-10(13)7-3-4-9-8(5-7)6-11-12-9/h6-7H,2-5H2,1H3,(H,11,12)
• InChIKey: OYSSLPZFSXHQEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4,5,6,7-tetrahydro-1H-indazole-5-carboxylate
• IUPAC Traditional name: ethyl 4,5,6,7-tetrahydro-1H-indazole-5-carboxylate
• Synonyms: Ethyl 4,5,6,7-tetrahydro-1H-indazole-5-carboxylate

Database IDs

• CAS Number: 792848-34-1
• MDL Number: MFCD21364708
• PubChem SID: 180678580
• PubChem CID: 58243478

CALCULATED PROPERTIES

• Acid pKa: 14.003745
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2191082
• LogD (pH = 7.4): 1.2192227
• Log P: 1.2192242
• Molar Refractivity: 53.0167 cm^3
• Polarizability: 20.08108 Å^3
• Polar Surface Area: 54.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%