1,3-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-one

• ChemBase ID: 63769
• Molecular Formular: C9H12N2O
• Molecular Mass: 164.20438
• Monoisotopic Mass: 164.09496301
• SMILES: C1CCC(=O)c2c1n(nc2C)C
• Canonical SMILES: O=C1CCCc2c1c(C)nn2C
• InChI: InChI=1S/C9H12N2O/c1-6-9-7(11(2)10-6)4-3-5-8(9)12/h3-5H2,1-2H3
• InChIKey: KVIYWNOWYQFRMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-one
• IUPAC Traditional name: 1,3-dimethyl-6,7-dihydro-5H-indazol-4-one
• Synonyms: 1,3-Diethyl-1,5,6,7-tetrahydroindazol-4-one

Database IDs

• CAS Number: 36767-45-0
• MDL Number: MFCD09837187
• PubChem SID: 162029508
• PubChem CID: 14126679

CALCULATED PROPERTIES

• Acid pKa: 15.59102
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.60427916
• LogD (pH = 7.4): 0.6044464
• Log P: 0.60444856
• Molar Refractivity: 57.8531 cm^3
• Polarizability: 17.359818 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%