2-ethyl-5-(3-fluoro-5-isocyanophenyl)-1H-pyrazol-3-one;1-ethyl-3-(3-fluoro-5-isocyanophenyl)-5-[4-(trifluoromethyl)phenoxy]pyrazole;1-fluoro-4-(trifluoromethyl)benzene

C38H27F9N6O2 — CID 160591946

IUPAC2-ethyl-5-(3-fluoro-5-isocyanophenyl)-1H-pyrazol-3-one;1-ethyl-3-(3-fluoro-5-isocyanophenyl)-5-[4-(trifluoromethyl)phenoxy]pyrazole;1-fluoro-4-(trifluoromethyl)benzene
SMILESFc1ccc(C(F)(F)F)cc1.[C-]#[N+]c1cc(F)cc(-c2cc(=O)n(CC)[nH]2)c1.[C-]#[N+]c1cc(F)cc(-c2cc(Oc3ccc(C(F)(F)F)cc3)n(CC)n2)c1
InChIInChI=1S/C19H13F4N3O.C12H10FN3O.C7H4F4/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;1-3-16-12(17)7-11(15-16)8-4-9(13)6-10(5-8)14-2;8-6-3-1-5(2-4-6)7(9,10)11/h4-11H,3H2,1H3;4-7,15H,3H2,1H3;1-4H
InChIKeyRDDJTZUJCOZJEF-UHFFFAOYSA-N
MW770.66 g/mol
LogP11.47
Rot. Bonds6

About 2-ethyl-5-(3-fluoro-5-isocyanophenyl)-1H-pyrazol-3-one;1-ethyl-3-(3-fluoro-5-isocyanophenyl)-5-[4-(trifluoromethyl)phenoxy]pyrazole;1-fluoro-4-(trifluoromethyl)benzene

2-ethyl-5-(3-fluoro-5-isocyanophenyl)-1H-pyrazol-3-one;1-ethyl-3-(3-fluoro-5-isocyanophenyl)-5-[4-(trifluoromethyl)phenoxy]pyrazole;1-fluoro-4-(trifluoromethyl)benzene (PubChem CID 160591946) has the molecular formula C38H27F9N6O2 and a molecular weight of 770.66 g/mol. Its IUPAC name is 2-ethyl-5-(3-fluoro-5-isocyanophenyl)-1H-pyrazol-3-one;1-ethyl-3-(3-fluoro-5-isocyanophenyl)-5-[4-(trifluoromethyl)phenoxy]pyrazole;1-fluoro-4-(trifluoromethyl)benzene.

Molecular Properties

Compound Name2-ethyl-5-(3-fluoro-5-isocyanophenyl)-1H-pyrazol-3-one;1-ethyl-3-(3-fluoro-5-isocyanophenyl)-5-[4-(trifluoromethyl)phenoxy]pyrazole;1-fluoro-4-(trifluoromethyl)benzene
PubChem CID160591946
Molecular FormulaC38H27F9N6O2
Molecular Weight770.66 g/mol
Exact Mass770.21
IUPAC Name2-ethyl-5-(3-fluoro-5-isocyanophenyl)-1H-pyrazol-3-one;1-ethyl-3-(3-fluoro-5-isocyanophenyl)-5-[4-(trifluoromethyl)phenoxy]pyrazole;1-fluoro-4-(trifluoromethyl)benzene
SMILESFc1ccc(C(F)(F)F)cc1.[C-]#[N+]c1cc(F)cc(-c2cc(=O)n(CC)[nH]2)c1.[C-]#[N+]c1cc(F)cc(-c2cc(Oc3ccc(C(F)(F)F)cc3)n(CC)n2)c1
InChIInChI=1S/C19H13F4N3O.C12H10FN3O.C7H4F4/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;1-3-16-12(17)7-11(15-16)8-4-9(13)6-10(5-8)14-2;8-6-3-1-5(2-4-6)7(9,10)11/h4-11H,3H2,1H3;4-7,15H,3H2,1H3;1-4H
InChIKeyRDDJTZUJCOZJEF-UHFFFAOYSA-N
XLogP11.47
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500770.66
LogP ≤ 511.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-5-(3-fluoro-5-isocyanophenyl)-1H-pyrazol-3-one;1-ethyl-3-(3-fluoro-5-isocyanophenyl)-5-[4-(trifluoromethyl)phenoxy]pyrazole;1-fluoro-4-(trifluoromethyl)benzene?
The IUPAC name of 2-ethyl-5-(3-fluoro-5-isocyanophenyl)-1H-pyrazol-3-one;1-ethyl-3-(3-fluoro-5-isocyanophenyl)-5-[4-(trifluoromethyl)phenoxy]pyrazole;1-fluoro-4-(trifluoromethyl)benzene (CID 160591946) is 2-ethyl-5-(3-fluoro-5-isocyanophenyl)-1H-pyrazol-3-one;1-ethyl-3-(3-fluoro-5-isocyanophenyl)-5-[4-(trifluoromethyl)phenoxy]pyrazole;1-fluoro-4-(trifluoromethyl)benzene.
What is the SMILES notation for 2-ethyl-5-(3-fluoro-5-isocyanophenyl)-1H-pyrazol-3-one;1-ethyl-3-(3-fluoro-5-isocyanophenyl)-5-[4-(trifluoromethyl)phenoxy]pyrazole;1-fluoro-4-(trifluoromethyl)benzene?
The canonical SMILES for 2-ethyl-5-(3-fluoro-5-isocyanophenyl)-1H-pyrazol-3-one;1-ethyl-3-(3-fluoro-5-isocyanophenyl)-5-[4-(trifluoromethyl)phenoxy]pyrazole;1-fluoro-4-(trifluoromethyl)benzene is Fc1ccc(C(F)(F)F)cc1.[C-]#[N+]c1cc(F)cc(-c2cc(=O)n(CC)[nH]2)c1.[C-]#[N+]c1cc(F)cc(-c2cc(Oc3ccc(C(F)(F)F)cc3)n(CC)n2)c1.
What is the InChIKey of 2-ethyl-5-(3-fluoro-5-isocyanophenyl)-1H-pyrazol-3-one;1-ethyl-3-(3-fluoro-5-isocyanophenyl)-5-[4-(trifluoromethyl)phenoxy]pyrazole;1-fluoro-4-(trifluoromethyl)benzene?
The InChIKey is RDDJTZUJCOZJEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F4N3O.C12H10FN3O.C7H4F4/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;1-3-16-12(17)7-11(15-16)8-4-9(13)6-10(5-8)14-2;8-6-3-1-5(2-4-6)7(9,10)11/h4-11H,3H2,1H3;4-7,15H,3H2,1H3;1-4H.
What are the key properties of 2-ethyl-5-(3-fluoro-5-isocyanophenyl)-1H-pyrazol-3-one;1-ethyl-3-(3-fluoro-5-isocyanophenyl)-5-[4-(trifluoromethyl)phenoxy]pyrazole;1-fluoro-4-(trifluoromethyl)benzene?
2-ethyl-5-(3-fluoro-5-isocyanophenyl)-1H-pyrazol-3-one;1-ethyl-3-(3-fluoro-5-isocyanophenyl)-5-[4-(trifluoromethyl)phenoxy]pyrazole;1-fluoro-4-(trifluoromethyl)benzene has a molecular weight of 770.66 g/mol, XLogP of 11.47, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-5-(3-fluoro-5-isocyanophenyl)-1H-pyrazol-3-one;1-ethyl-3-(3-fluoro-5-isocyanophenyl)-5-[4-(trifluoromethyl)phenoxy]pyrazole;1-fluoro-4-(trifluoromethyl)benzene is sourced from PubChem (CID 160591946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).