3-(1-methyl-1H-indazol-4-yl)prop-2-enoic acid

• ChemBase ID: 87478
• Molecular Formular: C11H10N2O2
• Molecular Mass: 202.2093
• Monoisotopic Mass: 202.07422757
• SMILES: n1cc2c(cccc2n1C)/C=C/C(=O)O
• Canonical SMILES: OC(=O)/C=C/c1cccc2c1cnn2C
• InChI: InChI=1S/C11H10N2O2/c1-13-10-4-2-3-8(5-6-11(14)15)9(10)7-12-13/h2-7H,1H3,(H,14,15)
• InChIKey: BGYAGRFEBVISSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-methyl-1H-indazol-4-yl)prop-2-enoic acid
• IUPAC Traditional name: 3-(1-methylindazol-4-yl)prop-2-enoic acid
• Synonyms: trans-3-(1-Methyl-1H-indazol-4-yl)prop-2-enoic acid; (2E)-3-(1-Methyl-1H-indazol-4-yl)acrylic acid

Database IDs

• PubChem SID: 162104497
• PubChem CID: 71300046

CALCULATED PROPERTIES

• Acid pKa: 4.454477
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5010054
• LogD (pH = 7.4): -1.262813
• Log P: 1.5828242
• Molar Refractivity: 68.291 cm^3
• Polarizability: 22.262873 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant