1-(2,4-dichlorophenyl)-4-(trifluoromethyl)-5-undecoxypyrazole

C21H27Cl2F3N2O — CID 86203497

IUPAC1-(2,4-dichlorophenyl)-4-(trifluoromethyl)-5-undecoxypyrazole
SMILESCCCCCCCCCCCOc1c(C(F)(F)F)cnn1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C21H27Cl2F3N2O/c1-2-3-4-5-6-7-8-9-10-13-29-20-17(21(24,25)26)15-27-28(20)19-12-11-16(22)14-18(19)23/h11-12,14-15H,2-10,13H2,1H3
InChIKeyOJZWMRVKGRAVCI-UHFFFAOYSA-N
MW451.36 g/mol
LogP8.11
Rot. Bonds12

About 1-(2,4-dichlorophenyl)-4-(trifluoromethyl)-5-undecoxypyrazole

1-(2,4-dichlorophenyl)-4-(trifluoromethyl)-5-undecoxypyrazole (PubChem CID 86203497) has the molecular formula C21H27Cl2F3N2O and a molecular weight of 451.36 g/mol. Its IUPAC name is 1-(2,4-dichlorophenyl)-4-(trifluoromethyl)-5-undecoxypyrazole.

Molecular Properties

Compound Name1-(2,4-dichlorophenyl)-4-(trifluoromethyl)-5-undecoxypyrazole
PubChem CID86203497
Molecular FormulaC21H27Cl2F3N2O
Molecular Weight451.36 g/mol
Exact Mass450.15
IUPAC Name1-(2,4-dichlorophenyl)-4-(trifluoromethyl)-5-undecoxypyrazole
SMILESCCCCCCCCCCCOc1c(C(F)(F)F)cnn1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C21H27Cl2F3N2O/c1-2-3-4-5-6-7-8-9-10-13-29-20-17(21(24,25)26)15-27-28(20)19-12-11-16(22)14-18(19)23/h11-12,14-15H,2-10,13H2,1H3
InChIKeyOJZWMRVKGRAVCI-UHFFFAOYSA-N
XLogP8.11
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.36
LogP ≤ 58.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dichlorophenyl)-4-(trifluoromethyl)-5-undecoxypyrazole?
The IUPAC name of 1-(2,4-dichlorophenyl)-4-(trifluoromethyl)-5-undecoxypyrazole (CID 86203497) is 1-(2,4-dichlorophenyl)-4-(trifluoromethyl)-5-undecoxypyrazole.
What is the SMILES notation for 1-(2,4-dichlorophenyl)-4-(trifluoromethyl)-5-undecoxypyrazole?
The canonical SMILES for 1-(2,4-dichlorophenyl)-4-(trifluoromethyl)-5-undecoxypyrazole is CCCCCCCCCCCOc1c(C(F)(F)F)cnn1-c1ccc(Cl)cc1Cl.
What is the InChIKey of 1-(2,4-dichlorophenyl)-4-(trifluoromethyl)-5-undecoxypyrazole?
The InChIKey is OJZWMRVKGRAVCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27Cl2F3N2O/c1-2-3-4-5-6-7-8-9-10-13-29-20-17(21(24,25)26)15-27-28(20)19-12-11-16(22)14-18(19)23/h11-12,14-15H,2-10,13H2,1H3.
What are the key properties of 1-(2,4-dichlorophenyl)-4-(trifluoromethyl)-5-undecoxypyrazole?
1-(2,4-dichlorophenyl)-4-(trifluoromethyl)-5-undecoxypyrazole has a molecular weight of 451.36 g/mol, XLogP of 8.11, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dichlorophenyl)-4-(trifluoromethyl)-5-undecoxypyrazole is sourced from PubChem (CID 86203497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).