2-ethyl-4,4-difluoro-3-(3-isocyanophenyl)-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-ol;1-ethyl-4-fluoro-5-(3-isocyanophenyl)-3-[4-(trifluoromethyl)phenoxy]pyrazole

C38H27F9N6O3 — CID 159616798

IUPAC2-ethyl-4,4-difluoro-3-(3-isocyanophenyl)-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-ol;1-ethyl-4-fluoro-5-(3-isocyanophenyl)-3-[4-(trifluoromethyl)phenoxy]pyrazole
SMILES[C-]#[N+]c1cccc(-c2c(F)c(Oc3ccc(C(F)(F)F)cc3)nn2CC)c1.[C-]#[N+]c1cccc(C2(O)N(CC)N=C(Oc3ccc(C(F)(F)F)cc3)C2(F)F)c1
InChIInChI=1S/C19H14F5N3O2.C19H13F4N3O/c1-3-27-18(28,13-5-4-6-14(11-13)25-2)17(20,21)16(26-27)29-15-9-7-12(8-10-15)19(22,23)24;1-3-26-17(12-5-4-6-14(11-12)24-2)16(20)18(25-26)27-15-9-7-13(8-10-15)19(21,22)23/h4-11,28H,3H2,1H3;4-11H,3H2,1H3
InChIKeyMNJOYHKGVKVTLK-UHFFFAOYSA-N
MW786.65 g/mol
LogP10.84
Rot. Bonds7

About 2-ethyl-4,4-difluoro-3-(3-isocyanophenyl)-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-ol;1-ethyl-4-fluoro-5-(3-isocyanophenyl)-3-[4-(trifluoromethyl)phenoxy]pyrazole

2-ethyl-4,4-difluoro-3-(3-isocyanophenyl)-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-ol;1-ethyl-4-fluoro-5-(3-isocyanophenyl)-3-[4-(trifluoromethyl)phenoxy]pyrazole (PubChem CID 159616798) has the molecular formula C38H27F9N6O3 and a molecular weight of 786.65 g/mol. Its IUPAC name is 2-ethyl-4,4-difluoro-3-(3-isocyanophenyl)-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-ol;1-ethyl-4-fluoro-5-(3-isocyanophenyl)-3-[4-(trifluoromethyl)phenoxy]pyrazole.

Molecular Properties

Compound Name2-ethyl-4,4-difluoro-3-(3-isocyanophenyl)-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-ol;1-ethyl-4-fluoro-5-(3-isocyanophenyl)-3-[4-(trifluoromethyl)phenoxy]pyrazole
PubChem CID159616798
Molecular FormulaC38H27F9N6O3
Molecular Weight786.65 g/mol
Exact Mass786.20
IUPAC Name2-ethyl-4,4-difluoro-3-(3-isocyanophenyl)-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-ol;1-ethyl-4-fluoro-5-(3-isocyanophenyl)-3-[4-(trifluoromethyl)phenoxy]pyrazole
SMILES[C-]#[N+]c1cccc(-c2c(F)c(Oc3ccc(C(F)(F)F)cc3)nn2CC)c1.[C-]#[N+]c1cccc(C2(O)N(CC)N=C(Oc3ccc(C(F)(F)F)cc3)C2(F)F)c1
InChIInChI=1S/C19H14F5N3O2.C19H13F4N3O/c1-3-27-18(28,13-5-4-6-14(11-13)25-2)17(20,21)16(26-27)29-15-9-7-12(8-10-15)19(22,23)24;1-3-26-17(12-5-4-6-14(11-12)24-2)16(20)18(25-26)27-15-9-7-13(8-10-15)19(21,22)23/h4-11,28H,3H2,1H3;4-11H,3H2,1H3
InChIKeyMNJOYHKGVKVTLK-UHFFFAOYSA-N
XLogP10.84
TPSA80.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500786.65
LogP ≤ 510.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-4,4-difluoro-3-(3-isocyanophenyl)-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-ol;1-ethyl-4-fluoro-5-(3-isocyanophenyl)-3-[4-(trifluoromethyl)phenoxy]pyrazole?
The IUPAC name of 2-ethyl-4,4-difluoro-3-(3-isocyanophenyl)-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-ol;1-ethyl-4-fluoro-5-(3-isocyanophenyl)-3-[4-(trifluoromethyl)phenoxy]pyrazole (CID 159616798) is 2-ethyl-4,4-difluoro-3-(3-isocyanophenyl)-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-ol;1-ethyl-4-fluoro-5-(3-isocyanophenyl)-3-[4-(trifluoromethyl)phenoxy]pyrazole.
What is the SMILES notation for 2-ethyl-4,4-difluoro-3-(3-isocyanophenyl)-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-ol;1-ethyl-4-fluoro-5-(3-isocyanophenyl)-3-[4-(trifluoromethyl)phenoxy]pyrazole?
The canonical SMILES for 2-ethyl-4,4-difluoro-3-(3-isocyanophenyl)-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-ol;1-ethyl-4-fluoro-5-(3-isocyanophenyl)-3-[4-(trifluoromethyl)phenoxy]pyrazole is [C-]#[N+]c1cccc(-c2c(F)c(Oc3ccc(C(F)(F)F)cc3)nn2CC)c1.[C-]#[N+]c1cccc(C2(O)N(CC)N=C(Oc3ccc(C(F)(F)F)cc3)C2(F)F)c1.
What is the InChIKey of 2-ethyl-4,4-difluoro-3-(3-isocyanophenyl)-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-ol;1-ethyl-4-fluoro-5-(3-isocyanophenyl)-3-[4-(trifluoromethyl)phenoxy]pyrazole?
The InChIKey is MNJOYHKGVKVTLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F5N3O2.C19H13F4N3O/c1-3-27-18(28,13-5-4-6-14(11-13)25-2)17(20,21)16(26-27)29-15-9-7-12(8-10-15)19(22,23)24;1-3-26-17(12-5-4-6-14(11-12)24-2)16(20)18(25-26)27-15-9-7-13(8-10-15)19(21,22)23/h4-11,28H,3H2,1H3;4-11H,3H2,1H3.
What are the key properties of 2-ethyl-4,4-difluoro-3-(3-isocyanophenyl)-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-ol;1-ethyl-4-fluoro-5-(3-isocyanophenyl)-3-[4-(trifluoromethyl)phenoxy]pyrazole?
2-ethyl-4,4-difluoro-3-(3-isocyanophenyl)-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-ol;1-ethyl-4-fluoro-5-(3-isocyanophenyl)-3-[4-(trifluoromethyl)phenoxy]pyrazole has a molecular weight of 786.65 g/mol, XLogP of 10.84, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4,4-difluoro-3-(3-isocyanophenyl)-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-ol;1-ethyl-4-fluoro-5-(3-isocyanophenyl)-3-[4-(trifluoromethyl)phenoxy]pyrazole is sourced from PubChem (CID 159616798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).