3-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-5-methyl-N-phenylmethoxypyrazole-1-carboxamide

C19H14Cl2F3N3O3 — CID 91298169

IUPAC3-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-5-methyl-N-phenylmethoxypyrazole-1-carboxamide
SMILESCc1cc(Oc2c(Cl)cc(C(F)(F)F)cc2Cl)nn1C(=O)NOCc1ccccc1
InChIInChI=1S/C19H14Cl2F3N3O3/c1-11-7-16(30-17-14(20)8-13(9-15(17)21)19(22,23)24)25-27(11)18(28)26-29-10-12-5-3-2-4-6-12/h2-9H,10H2,1H3,(H,26,28)
InChIKeyPZTYBVNIXLSPIR-UHFFFAOYSA-N
MW460.24 g/mol
LogP6.00
Rot. Bonds5

About 3-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-5-methyl-N-phenylmethoxypyrazole-1-carboxamide

3-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-5-methyl-N-phenylmethoxypyrazole-1-carboxamide (PubChem CID 91298169) has the molecular formula C19H14Cl2F3N3O3 and a molecular weight of 460.24 g/mol. Its IUPAC name is 3-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-5-methyl-N-phenylmethoxypyrazole-1-carboxamide.

Molecular Properties

Compound Name3-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-5-methyl-N-phenylmethoxypyrazole-1-carboxamide
PubChem CID91298169
Molecular FormulaC19H14Cl2F3N3O3
Molecular Weight460.24 g/mol
Exact Mass459.04
IUPAC Name3-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-5-methyl-N-phenylmethoxypyrazole-1-carboxamide
SMILESCc1cc(Oc2c(Cl)cc(C(F)(F)F)cc2Cl)nn1C(=O)NOCc1ccccc1
InChIInChI=1S/C19H14Cl2F3N3O3/c1-11-7-16(30-17-14(20)8-13(9-15(17)21)19(22,23)24)25-27(11)18(28)26-29-10-12-5-3-2-4-6-12/h2-9H,10H2,1H3,(H,26,28)
InChIKeyPZTYBVNIXLSPIR-UHFFFAOYSA-N
XLogP6.00
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.24
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-tert-butyl-3-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-5-methylpyrazole-1-carboxamide
CID 91458696
3-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-5-methyl-N-(pyridin-2-ylmethyl)pyrazole-1-carboxamide
CID 91337033
3-[2-chloro-6-fluoro-4-(fluoromethyl)phenoxy]-N,5-dimethylpyrazole-1-carboxamide
CID 70898639
3-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-4,5-dimethylpyrazole-1-carboxamide
CID 91573870
1-[3,5-bis(trifluoromethyl)phenyl]-N-phenylmethoxyethenamine
CID 57100784
3-[2-chloro-4-(fluoromethyl)-6-nitrosophenoxy]-N-ethyl-5-methylpyrazole-1-carboxamide
CID 89079817
ethyl 3-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-1-methylpyrazole-4-carboxylate
CID 139934938
1-[2-chloro-4-(trifluoromethyl)phenyl]-2-phenylmethoxyethanone
CID 146009826
benzyl 3-methyl-5-(trifluoromethyl)pyrazole-1-carboxylate
CID 101178651
2-(3,4-dichlorophenyl)-N-phenylmethoxyacetamide
CID 8908973
3-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-N,5-diethylpyrazole-1-carboxamide;3-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-5-ethyl-1H-pyrazole;isocyanatoethane
CID 159338528
3-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-N-ethyl-5-methylpyrazole-1-carboxamide;3-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-5-methyl-1H-pyrazole;isocyanatoethane
CID 158001995

Frequently Asked Questions

What is the IUPAC name of 3-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-5-methyl-N-phenylmethoxypyrazole-1-carboxamide?
The IUPAC name of 3-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-5-methyl-N-phenylmethoxypyrazole-1-carboxamide (CID 91298169) is 3-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-5-methyl-N-phenylmethoxypyrazole-1-carboxamide.
What is the SMILES notation for 3-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-5-methyl-N-phenylmethoxypyrazole-1-carboxamide?
The canonical SMILES for 3-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-5-methyl-N-phenylmethoxypyrazole-1-carboxamide is Cc1cc(Oc2c(Cl)cc(C(F)(F)F)cc2Cl)nn1C(=O)NOCc1ccccc1.
What is the InChIKey of 3-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-5-methyl-N-phenylmethoxypyrazole-1-carboxamide?
The InChIKey is PZTYBVNIXLSPIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14Cl2F3N3O3/c1-11-7-16(30-17-14(20)8-13(9-15(17)21)19(22,23)24)25-27(11)18(28)26-29-10-12-5-3-2-4-6-12/h2-9H,10H2,1H3,(H,26,28).
What are the key properties of 3-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-5-methyl-N-phenylmethoxypyrazole-1-carboxamide?
3-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-5-methyl-N-phenylmethoxypyrazole-1-carboxamide has a molecular weight of 460.24 g/mol, XLogP of 6.00, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-5-methyl-N-phenylmethoxypyrazole-1-carboxamide is sourced from PubChem (CID 91298169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).