5-ethyl-4,5,6,7-tetrahydro-2H-indazole-3-carboxylic acid

• ChemBase ID: 17167
• Molecular Formular: C10H14N2O2
• Molecular Mass: 194.23036
• Monoisotopic Mass: 194.1055277
• SMILES: c12c(n[nH]c1C(=O)O)CCC(C2)CC
• Canonical SMILES: CCC1CCc2c(C1)c([nH]n2)C(=O)O
• InChI: InChI=1S/C10H14N2O2/c1-2-6-3-4-8-7(5-6)9(10(13)14)12-11-8/h6H,2-5H2,1H3,(H,11,12)(H,13,14)
• InChIKey: PPQQUGJFBVPEOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethyl-4,5,6,7-tetrahydro-2H-indazole-3-carboxylic acid
• IUPAC Traditional name: 5-ethyl-4,5,6,7-tetrahydro-2H-indazole-3-carboxylic acid
• Synonyms: 5-Ethyl-4,5,6,7-tetrahydro-2H-indazole-3-carboxylic acid

Database IDs

• MDL Number: MFCD06589828
• PubChem SID: 160980474
• PubChem CID: 3159641

CALCULATED PROPERTIES

• Acid pKa: 3.5595858
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.041781273
• LogD (pH = 7.4): -1.4506509
• Log P: 1.9127718
• Molar Refractivity: 53.0871 cm^3
• Polarizability: 19.671545 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false