methyl 5-chloro-1H-indazole-3-carboxylate

• ChemBase ID: 799706
• Molecular Formular: C9H7ClN2O2
• Molecular Mass: 210.61708
• Monoisotopic Mass: 210.01960515
• SMILES: c1(n[nH]c2ccc(cc12)Cl)C(=O)OC
• Canonical SMILES: COC(=O)c1n[nH]c2c1cc(Cl)cc2
• InChI: InChI=1S/C9H7ClN2O2/c1-14-9(13)8-6-4-5(10)2-3-7(6)11-12-8/h2-4H,1H3,(H,11,12)
• InChIKey: OFHGAYNAKIWVOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-chloro-1H-indazole-3-carboxylate
• IUPAC Traditional name: methyl 5-chloro-1H-indazole-3-carboxylate
• Synonyms: Methyl 5-chloro-1H-indazole-3-carboxylate

Database IDs

• CAS Number: 1079-46-5

CALCULATED PROPERTIES

• Acid pKa: 9.357291
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0896208
• LogD (pH = 7.4): 2.0850313
• Log P: 2.0896797
• Molar Refractivity: 52.5312 cm^3
• Polarizability: 20.960209 Å^3
• Polar Surface Area: 54.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true