5-(3-methyl-1H-indazol-1-yl)-5-oxopentanoic acid

• ChemBase ID: 34908
• Molecular Formular: C13H14N2O3
• Molecular Mass: 246.26186
• Monoisotopic Mass: 246.10044232
• SMILES: n1(nc(c2c1cccc2)C)C(=O)CCCC(=O)O
• Canonical SMILES: OC(=O)CCCC(=O)n1nc(c2c1cccc2)C
• InChI: InChI=1S/C13H14N2O3/c1-9-10-5-2-3-6-11(10)15(14-9)12(16)7-4-8-13(17)18/h2-3,5-6H,4,7-8H2,1H3,(H,17,18)
• InChIKey: LAGDKFVCJSUZOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-methyl-1H-indazol-1-yl)-5-oxopentanoic acid
• IUPAC Traditional name: 5-(3-methylindazol-1-yl)-5-oxopentanoic acid
• Synonyms: 5-(3-Methyl-1H-indazol-1-yl)-5-oxopentanoic acid

Database IDs

• MDL Number: MFCD12027159
• PubChem SID: 160998215
• PubChem CID: 20885073

CALCULATED PROPERTIES

• Acid pKa: 4.2007976
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.3010156
• LogD (pH = 7.4): -2.0159976
• Log P: 1.0169184
• Molar Refractivity: 65.4292 cm^3
• Polarizability: 26.186283 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false