methyl N-[4-[[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]methoxy]-2-methylphenyl]carbamate

C20H17ClF3N3O3 — CID 139810976

IUPACmethyl N-[4-[[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]methoxy]-2-methylphenyl]carbamate
SMILESCOC(=O)Nc1ccc(OCc2cnn(-c3ccc(Cl)cc3)c2C(F)(F)F)cc1C
InChIInChI=1S/C20H17ClF3N3O3/c1-12-9-16(7-8-17(12)26-19(28)29-2)30-11-13-10-25-27(18(13)20(22,23)24)15-5-3-14(21)4-6-15/h3-10H,11H2,1-2H3,(H,26,28)
InChIKeyWQPXEGXFXHPEOY-UHFFFAOYSA-N
MW439.82 g/mol
LogP5.61
Rot. Bonds5

About methyl N-[4-[[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]methoxy]-2-methylphenyl]carbamate

methyl N-[4-[[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]methoxy]-2-methylphenyl]carbamate (PubChem CID 139810976) has the molecular formula C20H17ClF3N3O3 and a molecular weight of 439.82 g/mol. Its IUPAC name is methyl N-[4-[[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]methoxy]-2-methylphenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-[[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]methoxy]-2-methylphenyl]carbamate
PubChem CID139810976
Molecular FormulaC20H17ClF3N3O3
Molecular Weight439.82 g/mol
Exact Mass439.09
IUPAC Namemethyl N-[4-[[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]methoxy]-2-methylphenyl]carbamate
SMILESCOC(=O)Nc1ccc(OCc2cnn(-c3ccc(Cl)cc3)c2C(F)(F)F)cc1C
InChIInChI=1S/C20H17ClF3N3O3/c1-12-9-16(7-8-17(12)26-19(28)29-2)30-11-13-10-25-27(18(13)20(22,23)24)15-5-3-14(21)4-6-15/h3-10H,11H2,1-2H3,(H,26,28)
InChIKeyWQPXEGXFXHPEOY-UHFFFAOYSA-N
XLogP5.61
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.82
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]methoxy]-2-methylphenyl]carbamate?
The IUPAC name of methyl N-[4-[[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]methoxy]-2-methylphenyl]carbamate (CID 139810976) is methyl N-[4-[[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]methoxy]-2-methylphenyl]carbamate.
What is the SMILES notation for methyl N-[4-[[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]methoxy]-2-methylphenyl]carbamate?
The canonical SMILES for methyl N-[4-[[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]methoxy]-2-methylphenyl]carbamate is COC(=O)Nc1ccc(OCc2cnn(-c3ccc(Cl)cc3)c2C(F)(F)F)cc1C.
What is the InChIKey of methyl N-[4-[[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]methoxy]-2-methylphenyl]carbamate?
The InChIKey is WQPXEGXFXHPEOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClF3N3O3/c1-12-9-16(7-8-17(12)26-19(28)29-2)30-11-13-10-25-27(18(13)20(22,23)24)15-5-3-14(21)4-6-15/h3-10H,11H2,1-2H3,(H,26,28).
What are the key properties of methyl N-[4-[[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]methoxy]-2-methylphenyl]carbamate?
methyl N-[4-[[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]methoxy]-2-methylphenyl]carbamate has a molecular weight of 439.82 g/mol, XLogP of 5.61, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]methoxy]-2-methylphenyl]carbamate is sourced from PubChem (CID 139810976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).