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

C18H13Cl2F3N4O2 — CID 91337033

IUPAC3-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-5-methyl-N-(pyridin-2-ylmethyl)pyrazole-1-carboxamide
SMILESCc1cc(Oc2c(Cl)cc(C(F)(F)F)cc2Cl)nn1C(=O)NCc1ccccn1
InChIInChI=1S/C18H13Cl2F3N4O2/c1-10-6-15(26-27(10)17(28)25-9-12-4-2-3-5-24-12)29-16-13(19)7-11(8-14(16)20)18(21,22)23/h2-8H,9H2,1H3,(H,25,28)
InChIKeyXVOJCTOYVZDMLQ-UHFFFAOYSA-N
MW445.23 g/mol
LogP5.46
Rot. Bonds4

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

3-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-5-methyl-N-(pyridin-2-ylmethyl)pyrazole-1-carboxamide (PubChem CID 91337033) has the molecular formula C18H13Cl2F3N4O2 and a molecular weight of 445.23 g/mol. Its IUPAC name is 3-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-5-methyl-N-(pyridin-2-ylmethyl)pyrazole-1-carboxamide.

Molecular Properties

Compound Name3-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-5-methyl-N-(pyridin-2-ylmethyl)pyrazole-1-carboxamide
PubChem CID91337033
Molecular FormulaC18H13Cl2F3N4O2
Molecular Weight445.23 g/mol
Exact Mass444.04
IUPAC Name3-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-5-methyl-N-(pyridin-2-ylmethyl)pyrazole-1-carboxamide
SMILESCc1cc(Oc2c(Cl)cc(C(F)(F)F)cc2Cl)nn1C(=O)NCc1ccccn1
InChIInChI=1S/C18H13Cl2F3N4O2/c1-10-6-15(26-27(10)17(28)25-9-12-4-2-3-5-24-12)29-16-13(19)7-11(8-14(16)20)18(21,22)23/h2-8H,9H2,1H3,(H,25,28)
InChIKeyXVOJCTOYVZDMLQ-UHFFFAOYSA-N
XLogP5.46
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.23
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-N-(1,3-dioxolan-2-ylmethyl)-5-methylpyrazole-1-carboxamide;3-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-5-methyl-N-(2-oxoethyl)pyrazole-1-carboxamide
CID 160743134
2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(pyridin-2-ylmethyl)acetamide
CID 1491777
3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide
CID 110208713
3-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-5-methyl-1H-pyrazole;3-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-5-methylpyrazole-1-carbonyl chloride;3-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-5-methylpyrazole-1-carboxamide
CID 162115197
1-(pyridin-2-ylmethyl)-3-(trifluoromethyl)urea
CID 108865913
2,2,3,3-tetrafluoro-N,N'-bis(pyridin-2-ylmethyl)butanediamide
CID 2164897
1-(pyridin-2-ylmethyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 2897923
1-methyl-N-(pyridin-2-ylmethyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 19578739
1-N'-[4-chloro-3-(trifluoromethyl)phenyl]-1-N-(pyridin-2-ylmethyl)cyclopropane-1,1-dicarboxamide
CID 108976751
2-chloro-N-(pyridin-2-ylmethyl)-4-(trifluoromethyl)aniline
CID 43714578
2-(4-chloro-2,6-dimethylphenoxy)-N-(pyridin-2-ylmethyl)acetamide
CID 9414673
N-(pyridin-2-ylmethyl)-2-[4-(trifluoromethyl)anilino]acetamide
CID 108999285

Frequently Asked Questions

What is the IUPAC name of 3-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-5-methyl-N-(pyridin-2-ylmethyl)pyrazole-1-carboxamide?
The IUPAC name of 3-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-5-methyl-N-(pyridin-2-ylmethyl)pyrazole-1-carboxamide (CID 91337033) is 3-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-5-methyl-N-(pyridin-2-ylmethyl)pyrazole-1-carboxamide.
What is the SMILES notation for 3-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-5-methyl-N-(pyridin-2-ylmethyl)pyrazole-1-carboxamide?
The canonical SMILES for 3-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-5-methyl-N-(pyridin-2-ylmethyl)pyrazole-1-carboxamide is Cc1cc(Oc2c(Cl)cc(C(F)(F)F)cc2Cl)nn1C(=O)NCc1ccccn1.
What is the InChIKey of 3-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-5-methyl-N-(pyridin-2-ylmethyl)pyrazole-1-carboxamide?
The InChIKey is XVOJCTOYVZDMLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13Cl2F3N4O2/c1-10-6-15(26-27(10)17(28)25-9-12-4-2-3-5-24-12)29-16-13(19)7-11(8-14(16)20)18(21,22)23/h2-8H,9H2,1H3,(H,25,28).
What are the key properties of 3-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-5-methyl-N-(pyridin-2-ylmethyl)pyrazole-1-carboxamide?
3-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-5-methyl-N-(pyridin-2-ylmethyl)pyrazole-1-carboxamide has a molecular weight of 445.23 g/mol, XLogP of 5.46, 4 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-(pyridin-2-ylmethyl)pyrazole-1-carboxamide is sourced from PubChem (CID 91337033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).