1-ethyl-3-(3-fluoro-5-isocyanophenyl)-5-[4-(trifluoromethyl)phenoxy]pyrazole

C19H13F4N3O — CID 123431503

IUPAC1-ethyl-3-(3-fluoro-5-isocyanophenyl)-5-[4-(trifluoromethyl)phenoxy]pyrazole
SMILES[C-]#[N+]c1cc(F)cc(-c2cc(Oc3ccc(C(F)(F)F)cc3)n(CC)n2)c1
InChIInChI=1S/C19H13F4N3O/c1-3-26-18(27-16-6-4-13(5-7-16)19(21,22)23)11-17(25-26)12-8-14(20)10-15(9-12)24-2/h4-11H,3H2,1H3
InChIKeyDPPIIPACOITZRI-UHFFFAOYSA-N
MW375.33 g/mol
LogP6.07
Rot. Bonds4

About 1-ethyl-3-(3-fluoro-5-isocyanophenyl)-5-[4-(trifluoromethyl)phenoxy]pyrazole

1-ethyl-3-(3-fluoro-5-isocyanophenyl)-5-[4-(trifluoromethyl)phenoxy]pyrazole (PubChem CID 123431503) has the molecular formula C19H13F4N3O and a molecular weight of 375.33 g/mol. Its IUPAC name is 1-ethyl-3-(3-fluoro-5-isocyanophenyl)-5-[4-(trifluoromethyl)phenoxy]pyrazole.

Molecular Properties

Compound Name1-ethyl-3-(3-fluoro-5-isocyanophenyl)-5-[4-(trifluoromethyl)phenoxy]pyrazole
PubChem CID123431503
Molecular FormulaC19H13F4N3O
Molecular Weight375.33 g/mol
Exact Mass375.10
IUPAC Name1-ethyl-3-(3-fluoro-5-isocyanophenyl)-5-[4-(trifluoromethyl)phenoxy]pyrazole
SMILES[C-]#[N+]c1cc(F)cc(-c2cc(Oc3ccc(C(F)(F)F)cc3)n(CC)n2)c1
InChIInChI=1S/C19H13F4N3O/c1-3-26-18(27-16-6-4-13(5-7-16)19(21,22)23)11-17(25-26)12-8-14(20)10-15(9-12)24-2/h4-11H,3H2,1H3
InChIKeyDPPIIPACOITZRI-UHFFFAOYSA-N
XLogP6.07
TPSA31.41 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.33
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(1-benzyl-5-phenylpyrazol-3-yl)oxy-N,N-dimethylpropan-1-amine
CID 9905772
3-(1,5-diphenylpyrazol-3-yl)oxy-N,N-dimethylpropan-1-amine
CID 10314006
1,5-Bis(4-methoxyphenyl)-3-(trifluoromethyl)-1H-pyrazole
CID 10569712
3-[4-(4-Fluoro-phenoxy)-phenyl]-1-methyl-1H-pyrazole
CID 11242617
US11576897, Example 20
CID 56600157
US10183913, Example 33
CID 56600546
US10183913, Example 481
CID 56602155
US11576897, Example 295
CID 66664957
US11576897, Example 293
CID 66665530
US10183913, Example 330
CID 66665535
US11576897, Example 303
CID 66665587
US11576897, Example 300
CID 135230558

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(3-fluoro-5-isocyanophenyl)-5-[4-(trifluoromethyl)phenoxy]pyrazole?
The IUPAC name of 1-ethyl-3-(3-fluoro-5-isocyanophenyl)-5-[4-(trifluoromethyl)phenoxy]pyrazole (CID 123431503) is 1-ethyl-3-(3-fluoro-5-isocyanophenyl)-5-[4-(trifluoromethyl)phenoxy]pyrazole.
What is the SMILES notation for 1-ethyl-3-(3-fluoro-5-isocyanophenyl)-5-[4-(trifluoromethyl)phenoxy]pyrazole?
The canonical SMILES for 1-ethyl-3-(3-fluoro-5-isocyanophenyl)-5-[4-(trifluoromethyl)phenoxy]pyrazole is [C-]#[N+]c1cc(F)cc(-c2cc(Oc3ccc(C(F)(F)F)cc3)n(CC)n2)c1.
What is the InChIKey of 1-ethyl-3-(3-fluoro-5-isocyanophenyl)-5-[4-(trifluoromethyl)phenoxy]pyrazole?
The InChIKey is DPPIIPACOITZRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F4N3O/c1-3-26-18(27-16-6-4-13(5-7-16)19(21,22)23)11-17(25-26)12-8-14(20)10-15(9-12)24-2/h4-11H,3H2,1H3.
What are the key properties of 1-ethyl-3-(3-fluoro-5-isocyanophenyl)-5-[4-(trifluoromethyl)phenoxy]pyrazole?
1-ethyl-3-(3-fluoro-5-isocyanophenyl)-5-[4-(trifluoromethyl)phenoxy]pyrazole has a molecular weight of 375.33 g/mol, XLogP of 6.07, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(3-fluoro-5-isocyanophenyl)-5-[4-(trifluoromethyl)phenoxy]pyrazole is sourced from PubChem (CID 123431503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).