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

C28H24F10N6O4 — CID 158001995

IUPAC3-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-N-ethyl-5-methylpyrazole-1-carboxamide;3-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-5-methyl-1H-pyrazole;isocyanatoethane
SMILESCCN=C=O.CCNC(=O)n1nc(Oc2c(F)cc(C(F)(F)F)cc2F)cc1C.Cc1cc(Oc2c(F)cc(C(F)(F)F)cc2F)n[nH]1
InChIInChI=1S/C14H12F5N3O2.C11H7F5N2O.C3H5NO/c1-3-20-13(23)22-7(2)4-11(21-22)24-12-9(15)5-8(6-10(12)16)14(17,18)19;1-5-2-9(18-17-5)19-10-7(12)3-6(4-8(10)13)11(14,15)16;1-2-4-3-5/h4-6H,3H2,1-2H3,(H,20,23);2-4H,1H3,(H,17,18);2H2,1H3
InChIKeyFDVOZFZIGKKNOD-UHFFFAOYSA-N
MW698.52 g/mol
LogP8.01
Rot. Bonds6

About 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

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 (PubChem CID 158001995) has the molecular formula C28H24F10N6O4 and a molecular weight of 698.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-N-ethyl-5-methylpyrazole-1-carboxamide;3-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-5-methyl-1H-pyrazole;isocyanatoethane
PubChem CID158001995
Molecular FormulaC28H24F10N6O4
Molecular Weight698.52 g/mol
Exact Mass698.17
IUPAC Name3-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-N-ethyl-5-methylpyrazole-1-carboxamide;3-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-5-methyl-1H-pyrazole;isocyanatoethane
SMILESCCN=C=O.CCNC(=O)n1nc(Oc2c(F)cc(C(F)(F)F)cc2F)cc1C.Cc1cc(Oc2c(F)cc(C(F)(F)F)cc2F)n[nH]1
InChIInChI=1S/C14H12F5N3O2.C11H7F5N2O.C3H5NO/c1-3-20-13(23)22-7(2)4-11(21-22)24-12-9(15)5-8(6-10(12)16)14(17,18)19;1-5-2-9(18-17-5)19-10-7(12)3-6(4-8(10)13)11(14,15)16;1-2-4-3-5/h4-6H,3H2,1-2H3,(H,20,23);2-4H,1H3,(H,17,18);2H2,1H3
InChIKeyFDVOZFZIGKKNOD-UHFFFAOYSA-N
XLogP8.01
TPSA123.49 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.52
LogP ≤ 58.01
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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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCN=C=O.CCNC(=O)n1nc(Oc2c(F)cc(C(F)(F)F)cc2F)cc1C.Cc1cc(Oc2c(F)cc(C(F)(F)F)cc2F)n[nH]1.
What is the InChIKey of 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?
The InChIKey is FDVOZFZIGKKNOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F5N3O2.C11H7F5N2O.C3H5NO/c1-3-20-13(23)22-7(2)4-11(21-22)24-12-9(15)5-8(6-10(12)16)14(17,18)19;1-5-2-9(18-17-5)19-10-7(12)3-6(4-8(10)13)11(14,15)16;1-2-4-3-5/h4-6H,3H2,1-2H3,(H,20,23);2-4H,1H3,(H,17,18);2H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 698.52 g/mol, XLogP of 8.01, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158001995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).