3-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-N,5-diethylpyrazole-1-carboxamide;3-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-5-ethyl-1H-pyrazole;isocyanatoethane

C30H28Cl4F6N6O4 — CID 159338528

IUPAC3-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-N,5-diethylpyrazole-1-carboxamide;3-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-5-ethyl-1H-pyrazole;isocyanatoethane
SMILESCCN=C=O.CCNC(=O)n1nc(Oc2c(Cl)cc(C(F)(F)F)cc2Cl)cc1CC.CCc1cc(Oc2c(Cl)cc(C(F)(F)F)cc2Cl)n[nH]1
InChIInChI=1S/C15H14Cl2F3N3O2.C12H9Cl2F3N2O.C3H5NO/c1-3-9-7-12(22-23(9)14(24)21-4-2)25-13-10(16)5-8(6-11(13)17)15(18,19)20;1-2-7-5-10(19-18-7)20-11-8(13)3-6(4-9(11)14)12(15,16)17;1-2-4-3-5/h5-7H,3-4H2,1-2H3,(H,21,24);3-5H,2H2,1H3,(H,18,19);2H2,1H3
InChIKeyLFVRHMHLXRKWOI-UHFFFAOYSA-N
MW792.39 g/mol
LogP10.57
Rot. Bonds8

About 3-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-N,5-diethylpyrazole-1-carboxamide;3-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-5-ethyl-1H-pyrazole;isocyanatoethane

3-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-N,5-diethylpyrazole-1-carboxamide;3-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-5-ethyl-1H-pyrazole;isocyanatoethane (PubChem CID 159338528) has the molecular formula C30H28Cl4F6N6O4 and a molecular weight of 792.39 g/mol. Its IUPAC name is 3-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-N,5-diethylpyrazole-1-carboxamide;3-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-5-ethyl-1H-pyrazole;isocyanatoethane.

Molecular Properties

Compound Name3-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-N,5-diethylpyrazole-1-carboxamide;3-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-5-ethyl-1H-pyrazole;isocyanatoethane
PubChem CID159338528
Molecular FormulaC30H28Cl4F6N6O4
Molecular Weight792.39 g/mol
Exact Mass790.08
IUPAC Name3-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-N,5-diethylpyrazole-1-carboxamide;3-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-5-ethyl-1H-pyrazole;isocyanatoethane
SMILESCCN=C=O.CCNC(=O)n1nc(Oc2c(Cl)cc(C(F)(F)F)cc2Cl)cc1CC.CCc1cc(Oc2c(Cl)cc(C(F)(F)F)cc2Cl)n[nH]1
InChIInChI=1S/C15H14Cl2F3N3O2.C12H9Cl2F3N2O.C3H5NO/c1-3-9-7-12(22-23(9)14(24)21-4-2)25-13-10(16)5-8(6-11(13)17)15(18,19)20;1-2-7-5-10(19-18-7)20-11-8(13)3-6(4-9(11)14)12(15,16)17;1-2-4-3-5/h5-7H,3-4H2,1-2H3,(H,21,24);3-5H,2H2,1H3,(H,18,19);2H2,1H3
InChIKeyLFVRHMHLXRKWOI-UHFFFAOYSA-N
XLogP10.57
TPSA123.49 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500792.39
LogP ≤ 510.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

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
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
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
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-[2,6-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-N-phenylmethoxypyrazole-1-carboxamide
CID 91298169
3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-5-ethyl-N-methylpyrazole-1-carboximidate
CID 59371227
3-[2-chloro-4-(fluoromethyl)-6-nitrosophenoxy]-N-ethyl-5-methylpyrazole-1-carboxamide
CID 89079817
5-ethyl-N-methyl-3-[4-nitroso-2-(trifluoromethyl)phenoxy]pyrazole-1-carboxamide
CID 89079844
3-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-4,5-dimethylpyrazole-1-carboxamide
CID 91573870
ethyl 3-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-1-methylpyrazole-4-carboxylate
CID 139934938

Frequently Asked Questions

What is the IUPAC name of 3-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-N,5-diethylpyrazole-1-carboxamide;3-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-5-ethyl-1H-pyrazole;isocyanatoethane?
The IUPAC name of 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) is 3-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-N,5-diethylpyrazole-1-carboxamide;3-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-5-ethyl-1H-pyrazole;isocyanatoethane.
What is the SMILES notation for 3-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-N,5-diethylpyrazole-1-carboxamide;3-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-5-ethyl-1H-pyrazole;isocyanatoethane?
The canonical SMILES for 3-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-N,5-diethylpyrazole-1-carboxamide;3-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-5-ethyl-1H-pyrazole;isocyanatoethane is CCN=C=O.CCNC(=O)n1nc(Oc2c(Cl)cc(C(F)(F)F)cc2Cl)cc1CC.CCc1cc(Oc2c(Cl)cc(C(F)(F)F)cc2Cl)n[nH]1.
What is the InChIKey of 3-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-N,5-diethylpyrazole-1-carboxamide;3-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-5-ethyl-1H-pyrazole;isocyanatoethane?
The InChIKey is LFVRHMHLXRKWOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14Cl2F3N3O2.C12H9Cl2F3N2O.C3H5NO/c1-3-9-7-12(22-23(9)14(24)21-4-2)25-13-10(16)5-8(6-11(13)17)15(18,19)20;1-2-7-5-10(19-18-7)20-11-8(13)3-6(4-9(11)14)12(15,16)17;1-2-4-3-5/h5-7H,3-4H2,1-2H3,(H,21,24);3-5H,2H2,1H3,(H,18,19);2H2,1H3.
What are the key properties of 3-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-N,5-diethylpyrazole-1-carboxamide;3-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-5-ethyl-1H-pyrazole;isocyanatoethane?
3-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-N,5-diethylpyrazole-1-carboxamide;3-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-5-ethyl-1H-pyrazole;isocyanatoethane has a molecular weight of 792.39 g/mol, XLogP of 10.57, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-N,5-diethylpyrazole-1-carboxamide;3-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-5-ethyl-1H-pyrazole;isocyanatoethane is sourced from PubChem (CID 159338528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).