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

C19H14F3N3O — CID 123375845

IUPAC1-ethyl-5-(3-isocyanophenyl)-3-[4-(trifluoromethyl)phenoxy]pyrazole
SMILES[C-]#[N+]c1cccc(-c2cc(Oc3ccc(C(F)(F)F)cc3)nn2CC)c1
InChIInChI=1S/C19H14F3N3O/c1-3-25-17(13-5-4-6-15(11-13)23-2)12-18(24-25)26-16-9-7-14(8-10-16)19(20,21)22/h4-12H,3H2,1H3
InChIKeyXAEOPOZOSVBLMD-UHFFFAOYSA-N
MW357.34 g/mol
LogP5.93
Rot. Bonds4

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

1-ethyl-5-(3-isocyanophenyl)-3-[4-(trifluoromethyl)phenoxy]pyrazole (PubChem CID 123375845) has the molecular formula C19H14F3N3O and a molecular weight of 357.34 g/mol. Its IUPAC name is 1-ethyl-5-(3-isocyanophenyl)-3-[4-(trifluoromethyl)phenoxy]pyrazole.

Molecular Properties

Compound Name1-ethyl-5-(3-isocyanophenyl)-3-[4-(trifluoromethyl)phenoxy]pyrazole
PubChem CID123375845
Molecular FormulaC19H14F3N3O
Molecular Weight357.34 g/mol
Exact Mass357.11
IUPAC Name1-ethyl-5-(3-isocyanophenyl)-3-[4-(trifluoromethyl)phenoxy]pyrazole
SMILES[C-]#[N+]c1cccc(-c2cc(Oc3ccc(C(F)(F)F)cc3)nn2CC)c1
InChIInChI=1S/C19H14F3N3O/c1-3-25-17(13-5-4-6-15(11-13)23-2)12-18(24-25)26-16-9-7-14(8-10-16)19(20,21)22/h4-12H,3H2,1H3
InChIKeyXAEOPOZOSVBLMD-UHFFFAOYSA-N
XLogP5.93
TPSA31.41 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.34
LogP ≤ 55.93
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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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-5-(3-isocyanophenyl)-3-[4-(trifluoromethyl)phenoxy]pyrazole?
The IUPAC name of 1-ethyl-5-(3-isocyanophenyl)-3-[4-(trifluoromethyl)phenoxy]pyrazole (CID 123375845) is 1-ethyl-5-(3-isocyanophenyl)-3-[4-(trifluoromethyl)phenoxy]pyrazole.
What is the SMILES notation for 1-ethyl-5-(3-isocyanophenyl)-3-[4-(trifluoromethyl)phenoxy]pyrazole?
The canonical SMILES for 1-ethyl-5-(3-isocyanophenyl)-3-[4-(trifluoromethyl)phenoxy]pyrazole is [C-]#[N+]c1cccc(-c2cc(Oc3ccc(C(F)(F)F)cc3)nn2CC)c1.
What is the InChIKey of 1-ethyl-5-(3-isocyanophenyl)-3-[4-(trifluoromethyl)phenoxy]pyrazole?
The InChIKey is XAEOPOZOSVBLMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F3N3O/c1-3-25-17(13-5-4-6-15(11-13)23-2)12-18(24-25)26-16-9-7-14(8-10-16)19(20,21)22/h4-12H,3H2,1H3.
What are the key properties of 1-ethyl-5-(3-isocyanophenyl)-3-[4-(trifluoromethyl)phenoxy]pyrazole?
1-ethyl-5-(3-isocyanophenyl)-3-[4-(trifluoromethyl)phenoxy]pyrazole has a molecular weight of 357.34 g/mol, XLogP of 5.93, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-5-(3-isocyanophenyl)-3-[4-(trifluoromethyl)phenoxy]pyrazole is sourced from PubChem (CID 123375845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).