5-[[1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]-1-[2-(1-ethoxyethenyl)-4-fluorophenyl]-3-(trifluoromethyl)pyrazole

C20H18F6N4O — CID 164719020

IUPAC5-[[1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]-1-[2-(1-ethoxyethenyl)-4-fluorophenyl]-3-(trifluoromethyl)pyrazole
SMILESC=C(OCC)c1cc(F)ccc1-n1nc(C(F)(F)F)cc1Cc1cnn(CC(F)F)c1
InChIInChI=1S/C20H18F6N4O/c1-3-31-12(2)16-7-14(21)4-5-17(16)30-15(8-18(28-30)20(24,25)26)6-13-9-27-29(10-13)11-19(22)23/h4-5,7-10,19H,2-3,6,11H2,1H3
InChIKeyLKFRKGJECMSIQT-UHFFFAOYSA-N
MW444.38 g/mol
LogP5.09
Rot. Bonds8

About 5-[[1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]-1-[2-(1-ethoxyethenyl)-4-fluorophenyl]-3-(trifluoromethyl)pyrazole

5-[[1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]-1-[2-(1-ethoxyethenyl)-4-fluorophenyl]-3-(trifluoromethyl)pyrazole (PubChem CID 164719020) has the molecular formula C20H18F6N4O and a molecular weight of 444.38 g/mol. Its IUPAC name is 5-[[1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]-1-[2-(1-ethoxyethenyl)-4-fluorophenyl]-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name5-[[1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]-1-[2-(1-ethoxyethenyl)-4-fluorophenyl]-3-(trifluoromethyl)pyrazole
PubChem CID164719020
Molecular FormulaC20H18F6N4O
Molecular Weight444.38 g/mol
Exact Mass444.14
IUPAC Name5-[[1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]-1-[2-(1-ethoxyethenyl)-4-fluorophenyl]-3-(trifluoromethyl)pyrazole
SMILESC=C(OCC)c1cc(F)ccc1-n1nc(C(F)(F)F)cc1Cc1cnn(CC(F)F)c1
InChIInChI=1S/C20H18F6N4O/c1-3-31-12(2)16-7-14(21)4-5-17(16)30-15(8-18(28-30)20(24,25)26)6-13-9-27-29(10-13)11-19(22)23/h4-5,7-10,19H,2-3,6,11H2,1H3
InChIKeyLKFRKGJECMSIQT-UHFFFAOYSA-N
XLogP5.09
TPSA44.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.38
LogP ≤ 55.09
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-[[1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]-1-[2-(1-ethoxyethenyl)-4-fluorophenyl]-3-(trifluoromethyl)pyrazole?
The IUPAC name of 5-[[1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]-1-[2-(1-ethoxyethenyl)-4-fluorophenyl]-3-(trifluoromethyl)pyrazole (CID 164719020) is 5-[[1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]-1-[2-(1-ethoxyethenyl)-4-fluorophenyl]-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for 5-[[1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]-1-[2-(1-ethoxyethenyl)-4-fluorophenyl]-3-(trifluoromethyl)pyrazole?
The canonical SMILES for 5-[[1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]-1-[2-(1-ethoxyethenyl)-4-fluorophenyl]-3-(trifluoromethyl)pyrazole is C=C(OCC)c1cc(F)ccc1-n1nc(C(F)(F)F)cc1Cc1cnn(CC(F)F)c1.
What is the InChIKey of 5-[[1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]-1-[2-(1-ethoxyethenyl)-4-fluorophenyl]-3-(trifluoromethyl)pyrazole?
The InChIKey is LKFRKGJECMSIQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F6N4O/c1-3-31-12(2)16-7-14(21)4-5-17(16)30-15(8-18(28-30)20(24,25)26)6-13-9-27-29(10-13)11-19(22)23/h4-5,7-10,19H,2-3,6,11H2,1H3.
What are the key properties of 5-[[1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]-1-[2-(1-ethoxyethenyl)-4-fluorophenyl]-3-(trifluoromethyl)pyrazole?
5-[[1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]-1-[2-(1-ethoxyethenyl)-4-fluorophenyl]-3-(trifluoromethyl)pyrazole has a molecular weight of 444.38 g/mol, XLogP of 5.09, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]-1-[2-(1-ethoxyethenyl)-4-fluorophenyl]-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 164719020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).