methyl 1-[(2,4-dimethylphenyl)methyl]-6-(trifluoromethoxy)indazole-3-carboxylate

C19H17F3N2O3 — CID 162604196

IUPACmethyl 1-[(2,4-dimethylphenyl)methyl]-6-(trifluoromethoxy)indazole-3-carboxylate
SMILESCOC(=O)c1nn(Cc2ccc(C)cc2C)c2cc(OC(F)(F)F)ccc12
InChIInChI=1S/C19H17F3N2O3/c1-11-4-5-13(12(2)8-11)10-24-16-9-14(27-19(20,21)22)6-7-15(16)17(23-24)18(25)26-3/h4-9H,10H2,1-3H3
InChIKeyNBKIWISKMLPIBZ-UHFFFAOYSA-N
MW378.35 g/mol
LogP4.39
Rot. Bonds4

About methyl 1-[(2,4-dimethylphenyl)methyl]-6-(trifluoromethoxy)indazole-3-carboxylate

methyl 1-[(2,4-dimethylphenyl)methyl]-6-(trifluoromethoxy)indazole-3-carboxylate (PubChem CID 162604196) has the molecular formula C19H17F3N2O3 and a molecular weight of 378.35 g/mol. Its IUPAC name is methyl 1-[(2,4-dimethylphenyl)methyl]-6-(trifluoromethoxy)indazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(2,4-dimethylphenyl)methyl]-6-(trifluoromethoxy)indazole-3-carboxylate
PubChem CID162604196
Molecular FormulaC19H17F3N2O3
Molecular Weight378.35 g/mol
Exact Mass378.12
IUPAC Namemethyl 1-[(2,4-dimethylphenyl)methyl]-6-(trifluoromethoxy)indazole-3-carboxylate
SMILESCOC(=O)c1nn(Cc2ccc(C)cc2C)c2cc(OC(F)(F)F)ccc12
InChIInChI=1S/C19H17F3N2O3/c1-11-4-5-13(12(2)8-11)10-24-16-9-14(27-19(20,21)22)6-7-15(16)17(23-24)18(25)26-3/h4-9H,10H2,1-3H3
InChIKeyNBKIWISKMLPIBZ-UHFFFAOYSA-N
XLogP4.39
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.35
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[(2,4-dimethylphenyl)methyl]-6-(trifluoromethoxy)indazole-3-carboxylate?
The IUPAC name of methyl 1-[(2,4-dimethylphenyl)methyl]-6-(trifluoromethoxy)indazole-3-carboxylate (CID 162604196) is methyl 1-[(2,4-dimethylphenyl)methyl]-6-(trifluoromethoxy)indazole-3-carboxylate.
What is the SMILES notation for methyl 1-[(2,4-dimethylphenyl)methyl]-6-(trifluoromethoxy)indazole-3-carboxylate?
The canonical SMILES for methyl 1-[(2,4-dimethylphenyl)methyl]-6-(trifluoromethoxy)indazole-3-carboxylate is COC(=O)c1nn(Cc2ccc(C)cc2C)c2cc(OC(F)(F)F)ccc12.
What is the InChIKey of methyl 1-[(2,4-dimethylphenyl)methyl]-6-(trifluoromethoxy)indazole-3-carboxylate?
The InChIKey is NBKIWISKMLPIBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N2O3/c1-11-4-5-13(12(2)8-11)10-24-16-9-14(27-19(20,21)22)6-7-15(16)17(23-24)18(25)26-3/h4-9H,10H2,1-3H3.
What are the key properties of methyl 1-[(2,4-dimethylphenyl)methyl]-6-(trifluoromethoxy)indazole-3-carboxylate?
methyl 1-[(2,4-dimethylphenyl)methyl]-6-(trifluoromethoxy)indazole-3-carboxylate has a molecular weight of 378.35 g/mol, XLogP of 4.39, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(2,4-dimethylphenyl)methyl]-6-(trifluoromethoxy)indazole-3-carboxylate is sourced from PubChem (CID 162604196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).