5-bromo-4-[[1-[2-(1-ethoxyethenyl)-4-fluorophenyl]-3-(trifluoromethyl)pyrazol-5-yl]methyl]-1-ethylpyrazole

C20H19BrF4N4O — CID 164718934

IUPAC5-bromo-4-[[1-[2-(1-ethoxyethenyl)-4-fluorophenyl]-3-(trifluoromethyl)pyrazol-5-yl]methyl]-1-ethylpyrazole
SMILESC=C(OCC)c1cc(F)ccc1-n1nc(C(F)(F)F)cc1Cc1cnn(CC)c1Br
InChIInChI=1S/C20H19BrF4N4O/c1-4-28-19(21)13(11-26-28)8-15-10-18(20(23,24)25)27-29(15)17-7-6-14(22)9-16(17)12(3)30-5-2/h6-7,9-11H,3-5,8H2,1-2H3
InChIKeyRKAHXPOVHVEVMI-UHFFFAOYSA-N
MW487.30 g/mol
LogP5.61
Rot. Bonds7

About 5-bromo-4-[[1-[2-(1-ethoxyethenyl)-4-fluorophenyl]-3-(trifluoromethyl)pyrazol-5-yl]methyl]-1-ethylpyrazole

5-bromo-4-[[1-[2-(1-ethoxyethenyl)-4-fluorophenyl]-3-(trifluoromethyl)pyrazol-5-yl]methyl]-1-ethylpyrazole (PubChem CID 164718934) has the molecular formula C20H19BrF4N4O and a molecular weight of 487.30 g/mol. Its IUPAC name is 5-bromo-4-[[1-[2-(1-ethoxyethenyl)-4-fluorophenyl]-3-(trifluoromethyl)pyrazol-5-yl]methyl]-1-ethylpyrazole.

Molecular Properties

Compound Name5-bromo-4-[[1-[2-(1-ethoxyethenyl)-4-fluorophenyl]-3-(trifluoromethyl)pyrazol-5-yl]methyl]-1-ethylpyrazole
PubChem CID164718934
Molecular FormulaC20H19BrF4N4O
Molecular Weight487.30 g/mol
Exact Mass486.07
IUPAC Name5-bromo-4-[[1-[2-(1-ethoxyethenyl)-4-fluorophenyl]-3-(trifluoromethyl)pyrazol-5-yl]methyl]-1-ethylpyrazole
SMILESC=C(OCC)c1cc(F)ccc1-n1nc(C(F)(F)F)cc1Cc1cnn(CC)c1Br
InChIInChI=1S/C20H19BrF4N4O/c1-4-28-19(21)13(11-26-28)8-15-10-18(20(23,24)25)27-29(15)17-7-6-14(22)9-16(17)12(3)30-5-2/h6-7,9-11H,3-5,8H2,1-2H3
InChIKeyRKAHXPOVHVEVMI-UHFFFAOYSA-N
XLogP5.61
TPSA44.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.30
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-[[1-[2-(1-ethoxyethenyl)-4-fluorophenyl]-3-(trifluoromethyl)pyrazol-5-yl]methyl]-1-ethylpyrazole?
The IUPAC name of 5-bromo-4-[[1-[2-(1-ethoxyethenyl)-4-fluorophenyl]-3-(trifluoromethyl)pyrazol-5-yl]methyl]-1-ethylpyrazole (CID 164718934) is 5-bromo-4-[[1-[2-(1-ethoxyethenyl)-4-fluorophenyl]-3-(trifluoromethyl)pyrazol-5-yl]methyl]-1-ethylpyrazole.
What is the SMILES notation for 5-bromo-4-[[1-[2-(1-ethoxyethenyl)-4-fluorophenyl]-3-(trifluoromethyl)pyrazol-5-yl]methyl]-1-ethylpyrazole?
The canonical SMILES for 5-bromo-4-[[1-[2-(1-ethoxyethenyl)-4-fluorophenyl]-3-(trifluoromethyl)pyrazol-5-yl]methyl]-1-ethylpyrazole is C=C(OCC)c1cc(F)ccc1-n1nc(C(F)(F)F)cc1Cc1cnn(CC)c1Br.
What is the InChIKey of 5-bromo-4-[[1-[2-(1-ethoxyethenyl)-4-fluorophenyl]-3-(trifluoromethyl)pyrazol-5-yl]methyl]-1-ethylpyrazole?
The InChIKey is RKAHXPOVHVEVMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrF4N4O/c1-4-28-19(21)13(11-26-28)8-15-10-18(20(23,24)25)27-29(15)17-7-6-14(22)9-16(17)12(3)30-5-2/h6-7,9-11H,3-5,8H2,1-2H3.
What are the key properties of 5-bromo-4-[[1-[2-(1-ethoxyethenyl)-4-fluorophenyl]-3-(trifluoromethyl)pyrazol-5-yl]methyl]-1-ethylpyrazole?
5-bromo-4-[[1-[2-(1-ethoxyethenyl)-4-fluorophenyl]-3-(trifluoromethyl)pyrazol-5-yl]methyl]-1-ethylpyrazole has a molecular weight of 487.30 g/mol, XLogP of 5.61, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-[[1-[2-(1-ethoxyethenyl)-4-fluorophenyl]-3-(trifluoromethyl)pyrazol-5-yl]methyl]-1-ethylpyrazole is sourced from PubChem (CID 164718934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).