5,7-dimethyl-1H-indazole

• ChemBase ID: 34904
• Molecular Formular: C9H10N2
• Molecular Mass: 146.1891
• Monoisotopic Mass: 146.08439833
• SMILES: c12c([nH]nc2)c(cc(c1)C)C
• Canonical SMILES: Cc1cc(C)c2c(c1)cn[nH]2
• InChI: InChI=1S/C9H10N2/c1-6-3-7(2)9-8(4-6)5-10-11-9/h3-5H,1-2H3,(H,10,11)
• InChIKey: VHRWRRDBAJITLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,7-dimethyl-1H-indazole
• IUPAC Traditional name: 5,7-dimethyl-1H-indazole
• Synonyms: 5,7-Dimethyl-1H-indazole

Database IDs

• CAS Number: 43067-41-0
• MDL Number: MFCD05663433
• PubChem SID: 160998211
• PubChem CID: 589751

CALCULATED PROPERTIES

• Acid pKa: 13.962497
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.3230731
• LogD (pH = 7.4): 2.3231478
• Log P: 2.3231504
• Molar Refractivity: 46.1555 cm^3
• Polarizability: 18.224787 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false