1-[(4-fluorophenoxy)methyl]-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]pyrazole-3-carboxamide

C18H9F8N3O2 — CID 19269326

IUPAC1-[(4-fluorophenoxy)methyl]-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]pyrazole-3-carboxamide
SMILESO=C(Nc1c(F)c(F)c(C(F)(F)F)c(F)c1F)c1ccn(COc2ccc(F)cc2)n1
InChIInChI=1S/C18H9F8N3O2/c19-8-1-3-9(4-2-8)31-7-29-6-5-10(28-29)17(30)27-16-14(22)12(20)11(18(24,25)26)13(21)15(16)23/h1-6H,7H2,(H,27,30)
InChIKeyZAGYSJSAGOYHIT-UHFFFAOYSA-N
MW451.27 g/mol
LogP4.89
Rot. Bonds5

About 1-[(4-fluorophenoxy)methyl]-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]pyrazole-3-carboxamide

1-[(4-fluorophenoxy)methyl]-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]pyrazole-3-carboxamide (PubChem CID 19269326) has the molecular formula C18H9F8N3O2 and a molecular weight of 451.27 g/mol. Its IUPAC name is 1-[(4-fluorophenoxy)methyl]-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-[(4-fluorophenoxy)methyl]-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]pyrazole-3-carboxamide
PubChem CID19269326
Molecular FormulaC18H9F8N3O2
Molecular Weight451.27 g/mol
Exact Mass451.06
IUPAC Name1-[(4-fluorophenoxy)methyl]-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]pyrazole-3-carboxamide
SMILESO=C(Nc1c(F)c(F)c(C(F)(F)F)c(F)c1F)c1ccn(COc2ccc(F)cc2)n1
InChIInChI=1S/C18H9F8N3O2/c19-8-1-3-9(4-2-8)31-7-29-6-5-10(28-29)17(30)27-16-14(22)12(20)11(18(24,25)26)13(21)15(16)23/h1-6H,7H2,(H,27,30)
InChIKeyZAGYSJSAGOYHIT-UHFFFAOYSA-N
XLogP4.89
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.27
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

N-(2,6-dichlorophenyl)-1-[(4-fluorophenoxy)methyl]pyrazole-3-carboxamide
CID 19269237
1-[(4-fluorophenoxy)methyl]-N-[4-(trifluoromethoxy)phenyl]pyrazole-3-carboxamide
CID 19269246
1-[(3-chloro-4-fluorophenoxy)methyl]-N-(2,3,4,5,6-pentafluorophenyl)pyrazole-3-carboxamide
CID 19268693
1-[(4-propan-2-ylphenoxy)methyl]-N-(2,3,5,6-tetrafluorophenyl)pyrazole-3-carboxamide
CID 19275815
1-(pyrazol-1-ylmethyl)-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]pyrazole-3-carboxamide
CID 19264581
1-[(3-chlorophenoxy)methyl]-N-(2,3,4,5,6-pentafluorophenyl)pyrazole-3-carboxamide
CID 19276484
N-(4-ethylphenyl)-1-[(4-fluorophenoxy)methyl]pyrazole-3-carboxamide
CID 19269256
4-[[1-[(4-fluorophenoxy)methyl]pyrazole-3-carbonyl]amino]butanoyl chloride
CID 19269295
N-(5-chloro-2-hydroxyphenyl)-1-[(4-fluorophenoxy)methyl]pyrazole-3-carboxamide
CID 19269235
N-[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-3-carboxamide
CID 19285184
1-(phenoxymethyl)-N-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxamide
CID 19581546
1-[(4-fluorophenoxy)methyl]-N-hexylpyrazole-3-carboxamide
CID 19269231

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenoxy)methyl]-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]pyrazole-3-carboxamide?
The IUPAC name of 1-[(4-fluorophenoxy)methyl]-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]pyrazole-3-carboxamide (CID 19269326) is 1-[(4-fluorophenoxy)methyl]-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]pyrazole-3-carboxamide.
What is the SMILES notation for 1-[(4-fluorophenoxy)methyl]-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]pyrazole-3-carboxamide?
The canonical SMILES for 1-[(4-fluorophenoxy)methyl]-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]pyrazole-3-carboxamide is O=C(Nc1c(F)c(F)c(C(F)(F)F)c(F)c1F)c1ccn(COc2ccc(F)cc2)n1.
What is the InChIKey of 1-[(4-fluorophenoxy)methyl]-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]pyrazole-3-carboxamide?
The InChIKey is ZAGYSJSAGOYHIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H9F8N3O2/c19-8-1-3-9(4-2-8)31-7-29-6-5-10(28-29)17(30)27-16-14(22)12(20)11(18(24,25)26)13(21)15(16)23/h1-6H,7H2,(H,27,30).
What are the key properties of 1-[(4-fluorophenoxy)methyl]-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]pyrazole-3-carboxamide?
1-[(4-fluorophenoxy)methyl]-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]pyrazole-3-carboxamide has a molecular weight of 451.27 g/mol, XLogP of 4.89, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenoxy)methyl]-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]pyrazole-3-carboxamide is sourced from PubChem (CID 19269326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).