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

C30H24Cl4F6N6O8 — CID 159818365

IUPACisocyanatoethane;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
SMILESCCN=C=O.CCNC(=O)n1nc(Oc2c(Cl)cc(C(F)(F)F)cc2Cl)cc1C(=O)OC.COC(=O)c1cc(Oc2c(Cl)cc(C(F)(F)F)cc2Cl)n[nH]1
InChIInChI=1S/C15H12Cl2F3N3O4.C12H7Cl2F3N2O3.C3H5NO/c1-3-21-14(25)23-10(13(24)26-2)6-11(22-23)27-12-8(16)4-7(5-9(12)17)15(18,19)20;1-21-11(20)8-4-9(19-18-8)22-10-6(13)2-5(3-7(10)14)12(15,16)17;1-2-4-3-5/h4-6H,3H2,1-2H3,(H,21,25);2-4H,1H3,(H,18,19);2H2,1H3
InChIKeyNLXIQFINUVATPW-UHFFFAOYSA-N
MW852.36 g/mol
LogP9.02
Rot. Bonds8

About 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

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 (PubChem CID 159818365) has the molecular formula C30H24Cl4F6N6O8 and a molecular weight of 852.36 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameisocyanatoethane;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
PubChem CID159818365
Molecular FormulaC30H24Cl4F6N6O8
Molecular Weight852.36 g/mol
Exact Mass850.03
IUPAC Nameisocyanatoethane;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
SMILESCCN=C=O.CCNC(=O)n1nc(Oc2c(Cl)cc(C(F)(F)F)cc2Cl)cc1C(=O)OC.COC(=O)c1cc(Oc2c(Cl)cc(C(F)(F)F)cc2Cl)n[nH]1
InChIInChI=1S/C15H12Cl2F3N3O4.C12H7Cl2F3N2O3.C3H5NO/c1-3-21-14(25)23-10(13(24)26-2)6-11(22-23)27-12-8(16)4-7(5-9(12)17)15(18,19)20;1-21-11(20)8-4-9(19-18-8)22-10-6(13)2-5(3-7(10)14)12(15,16)17;1-2-4-3-5/h4-6H,3H2,1-2H3,(H,21,25);2-4H,1H3,(H,18,19);2H2,1H3
InChIKeyNLXIQFINUVATPW-UHFFFAOYSA-N
XLogP9.02
TPSA176.09 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500852.36
LogP ≤ 59.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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-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]-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]-4,5-dimethylpyrazole-1-carboxamide
CID 91573870
3-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-5-methyl-N-phenylmethoxypyrazole-1-carboxamide
CID 91298169
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
methyl 3-[[1-(tert-butylamino)-2-[4-(trifluoromethyl)benzoyl]butyl]amino]-1H-pyrazole-5-carboxylate
CID 123296279
methyl 3-[3-(trifluoromethyl)phenyl]-1H-pyrazole-5-carboxylate
CID 121205112

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCN=C=O.CCNC(=O)n1nc(Oc2c(Cl)cc(C(F)(F)F)cc2Cl)cc1C(=O)OC.COC(=O)c1cc(Oc2c(Cl)cc(C(F)(F)F)cc2Cl)n[nH]1.
What is the InChIKey of 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?
The InChIKey is NLXIQFINUVATPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Cl2F3N3O4.C12H7Cl2F3N2O3.C3H5NO/c1-3-21-14(25)23-10(13(24)26-2)6-11(22-23)27-12-8(16)4-7(5-9(12)17)15(18,19)20;1-21-11(20)8-4-9(19-18-8)22-10-6(13)2-5(3-7(10)14)12(15,16)17;1-2-4-3-5/h4-6H,3H2,1-2H3,(H,21,25);2-4H,1H3,(H,18,19);2H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 852.36 g/mol, XLogP of 9.02, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159818365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).