N-tert-butyl-3-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-5-methylpyrazole-1-carboxamide

C16H16Cl2F3N3O2 — CID 91458696

IUPACN-tert-butyl-3-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-5-methylpyrazole-1-carboxamide
SMILESCc1cc(Oc2c(Cl)cc(C(F)(F)F)cc2Cl)nn1C(=O)NC(C)(C)C
InChIInChI=1S/C16H16Cl2F3N3O2/c1-8-5-12(23-24(8)14(25)22-15(2,3)4)26-13-10(17)6-9(7-11(13)18)16(19,20)21/h5-7H,1-4H3,(H,22,25)
InChIKeyMKOGGFKEKLCYQA-UHFFFAOYSA-N
MW410.22 g/mol
LogP5.67
Rot. Bonds2

About N-tert-butyl-3-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-5-methylpyrazole-1-carboxamide

N-tert-butyl-3-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-5-methylpyrazole-1-carboxamide (PubChem CID 91458696) has the molecular formula C16H16Cl2F3N3O2 and a molecular weight of 410.22 g/mol. Its IUPAC name is N-tert-butyl-3-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-5-methylpyrazole-1-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-3-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-5-methylpyrazole-1-carboxamide
PubChem CID91458696
Molecular FormulaC16H16Cl2F3N3O2
Molecular Weight410.22 g/mol
Exact Mass409.06
IUPAC NameN-tert-butyl-3-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-5-methylpyrazole-1-carboxamide
SMILESCc1cc(Oc2c(Cl)cc(C(F)(F)F)cc2Cl)nn1C(=O)NC(C)(C)C
InChIInChI=1S/C16H16Cl2F3N3O2/c1-8-5-12(23-24(8)14(25)22-15(2,3)4)26-13-10(17)6-9(7-11(13)18)16(19,20)21/h5-7H,1-4H3,(H,22,25)
InChIKeyMKOGGFKEKLCYQA-UHFFFAOYSA-N
XLogP5.67
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.22
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-5-methyl-N-phenylmethoxypyrazole-1-carboxamide
CID 91298169
3-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-5-methyl-N-(pyridin-2-ylmethyl)pyrazole-1-carboxamide
CID 91337033
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
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
3-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-4,5-dimethylpyrazole-1-carboxamide
CID 91573870
3-[2-chloro-6-fluoro-4-(fluoromethyl)phenoxy]-N,5-dimethylpyrazole-1-carboxamide
CID 70898639
3-[2-chloro-4-(fluoromethyl)-6-nitrosophenoxy]-N-ethyl-5-methylpyrazole-1-carboxamide
CID 89079817
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
ethyl 3-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-1-methylpyrazole-4-carboxylate
CID 139934938
isocyanatoethane;methyl 3-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-1-(ethylcarbamoyl)pyrazole-5-carboxylate;methyl 3-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-1H-pyrazole-5-carboxylate
CID 159818365
N-[6-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-3-nitro-2-pyridinyl]acetamide
CID 14209901

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-5-methylpyrazole-1-carboxamide?
The IUPAC name of N-tert-butyl-3-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-5-methylpyrazole-1-carboxamide (CID 91458696) is N-tert-butyl-3-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-5-methylpyrazole-1-carboxamide.
What is the SMILES notation for N-tert-butyl-3-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-5-methylpyrazole-1-carboxamide?
The canonical SMILES for N-tert-butyl-3-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-5-methylpyrazole-1-carboxamide is Cc1cc(Oc2c(Cl)cc(C(F)(F)F)cc2Cl)nn1C(=O)NC(C)(C)C.
What is the InChIKey of N-tert-butyl-3-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-5-methylpyrazole-1-carboxamide?
The InChIKey is MKOGGFKEKLCYQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16Cl2F3N3O2/c1-8-5-12(23-24(8)14(25)22-15(2,3)4)26-13-10(17)6-9(7-11(13)18)16(19,20)21/h5-7H,1-4H3,(H,22,25).
What are the key properties of N-tert-butyl-3-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-5-methylpyrazole-1-carboxamide?
N-tert-butyl-3-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-5-methylpyrazole-1-carboxamide has a molecular weight of 410.22 g/mol, XLogP of 5.67, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-3-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-5-methylpyrazole-1-carboxamide is sourced from PubChem (CID 91458696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).