methyl 5-(1H-indazol-1-yl)-3-oxopentanoate

• ChemBase ID: 62580
• Molecular Formular: C13H14N2O3
• Molecular Mass: 246.26186
• Monoisotopic Mass: 246.10044232
• SMILES: n1n(c2c(c1)cccc2)CCC(=O)CC(=O)OC
• Canonical SMILES: COC(=O)CC(=O)CCn1ncc2c1cccc2
• InChI: InChI=1S/C13H14N2O3/c1-18-13(17)8-11(16)6-7-15-12-5-3-2-4-10(12)9-14-15/h2-5,9H,6-8H2,1H3
• InChIKey: UFYZPWVXVACJGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-(1H-indazol-1-yl)-3-oxopentanoate
• IUPAC Traditional name: methyl 5-(indazol-1-yl)-3-oxopentanoate
• Synonyms: 5-Indazol-1-yl-3-oxo-pentanoic acid methyl ester

Database IDs

• MDL Number: MFCD16621793
• PubChem SID: 162028319
• PubChem CID: 46949915

CALCULATED PROPERTIES

• Acid pKa: 10.597381
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7360442
• LogD (pH = 7.4): 1.7357856
• Log P: 1.5027279
• Molar Refractivity: 76.7374 cm^3
• Polarizability: 26.522745 Å^3
• Polar Surface Area: 61.19 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false