methyl 1-methyl-1H-indazole-5-carboxylate

• ChemBase ID: 87329
• Molecular Formular: C10H10N2O2
• Molecular Mass: 190.1986
• Monoisotopic Mass: 190.07422757
• SMILES: n1(c2ccc(cc2cn1)C(=O)OC)C
• Canonical SMILES: COC(=O)c1ccc2c(c1)cnn2C
• InChI: InChI=1S/C10H10N2O2/c1-12-9-4-3-7(10(13)14-2)5-8(9)6-11-12/h3-6H,1-2H3
• InChIKey: XTOQHQZMRMXLAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-methyl-1H-indazole-5-carboxylate
• IUPAC Traditional name: methyl 1-methylindazole-5-carboxylate
• Synonyms: 5-(Methoxycarbonyl)-1-methyl-1H-indazole; Methyl 1-methyl-1H-indazole-5-carboxylate

Database IDs

• CAS Number: 1092351-82-0
• MDL Number: MFCD11109401
• PubChem SID: 162074436
• PubChem CID: 37818676

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.423455
• LogD (pH = 7.4): 1.4234606
• Log P: 1.4234607
• Molar Refractivity: 63.3144 cm^3
• Polarizability: 20.818968 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold