methyl 3-(2,6-difluorophenyl)-1-(4-methylphenyl)indazole-6-carboxylate

C22H16F2N2O2 — CID 66661289

IUPACmethyl 3-(2,6-difluorophenyl)-1-(4-methylphenyl)indazole-6-carboxylate
SMILESCOC(=O)c1ccc2c(-c3c(F)cccc3F)nn(-c3ccc(C)cc3)c2c1
InChIInChI=1S/C22H16F2N2O2/c1-13-6-9-15(10-7-13)26-19-12-14(22(27)28-2)8-11-16(19)21(25-26)20-17(23)4-3-5-18(20)24/h3-12H,1-2H3
InChIKeyOYBQAZUCZGAFIX-UHFFFAOYSA-N
MW378.38 g/mol
LogP5.07
Rot. Bonds3

About methyl 3-(2,6-difluorophenyl)-1-(4-methylphenyl)indazole-6-carboxylate

methyl 3-(2,6-difluorophenyl)-1-(4-methylphenyl)indazole-6-carboxylate (PubChem CID 66661289) has the molecular formula C22H16F2N2O2 and a molecular weight of 378.38 g/mol. Its IUPAC name is methyl 3-(2,6-difluorophenyl)-1-(4-methylphenyl)indazole-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-(2,6-difluorophenyl)-1-(4-methylphenyl)indazole-6-carboxylate
PubChem CID66661289
Molecular FormulaC22H16F2N2O2
Molecular Weight378.38 g/mol
Exact Mass378.12
IUPAC Namemethyl 3-(2,6-difluorophenyl)-1-(4-methylphenyl)indazole-6-carboxylate
SMILESCOC(=O)c1ccc2c(-c3c(F)cccc3F)nn(-c3ccc(C)cc3)c2c1
InChIInChI=1S/C22H16F2N2O2/c1-13-6-9-15(10-7-13)26-19-12-14(22(27)28-2)8-11-16(19)21(25-26)20-17(23)4-3-5-18(20)24/h3-12H,1-2H3
InChIKeyOYBQAZUCZGAFIX-UHFFFAOYSA-N
XLogP5.07
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.38
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(2,6-difluorophenyl)-1-(4-methylphenyl)indazole-6-carboxylate?
The IUPAC name of methyl 3-(2,6-difluorophenyl)-1-(4-methylphenyl)indazole-6-carboxylate (CID 66661289) is methyl 3-(2,6-difluorophenyl)-1-(4-methylphenyl)indazole-6-carboxylate.
What is the SMILES notation for methyl 3-(2,6-difluorophenyl)-1-(4-methylphenyl)indazole-6-carboxylate?
The canonical SMILES for methyl 3-(2,6-difluorophenyl)-1-(4-methylphenyl)indazole-6-carboxylate is COC(=O)c1ccc2c(-c3c(F)cccc3F)nn(-c3ccc(C)cc3)c2c1.
What is the InChIKey of methyl 3-(2,6-difluorophenyl)-1-(4-methylphenyl)indazole-6-carboxylate?
The InChIKey is OYBQAZUCZGAFIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F2N2O2/c1-13-6-9-15(10-7-13)26-19-12-14(22(27)28-2)8-11-16(19)21(25-26)20-17(23)4-3-5-18(20)24/h3-12H,1-2H3.
What are the key properties of methyl 3-(2,6-difluorophenyl)-1-(4-methylphenyl)indazole-6-carboxylate?
methyl 3-(2,6-difluorophenyl)-1-(4-methylphenyl)indazole-6-carboxylate has a molecular weight of 378.38 g/mol, XLogP of 5.07, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2,6-difluorophenyl)-1-(4-methylphenyl)indazole-6-carboxylate is sourced from PubChem (CID 66661289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).