1-(2,4-dichlorophenyl)-5-oct-7-enoxy-4-(trifluoromethyl)pyrazole

C18H19Cl2F3N2O — CID 86203364

IUPAC1-(2,4-dichlorophenyl)-5-oct-7-enoxy-4-(trifluoromethyl)pyrazole
SMILESC=CCCCCCCOc1c(C(F)(F)F)cnn1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C18H19Cl2F3N2O/c1-2-3-4-5-6-7-10-26-17-14(18(21,22)23)12-24-25(17)16-9-8-13(19)11-15(16)20/h2,8-9,11-12H,1,3-7,10H2
InChIKeyHMLNPCYZDCHDPL-UHFFFAOYSA-N
MW407.26 g/mol
LogP6.71
Rot. Bonds9

About 1-(2,4-dichlorophenyl)-5-oct-7-enoxy-4-(trifluoromethyl)pyrazole

1-(2,4-dichlorophenyl)-5-oct-7-enoxy-4-(trifluoromethyl)pyrazole (PubChem CID 86203364) has the molecular formula C18H19Cl2F3N2O and a molecular weight of 407.26 g/mol. Its IUPAC name is 1-(2,4-dichlorophenyl)-5-oct-7-enoxy-4-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name1-(2,4-dichlorophenyl)-5-oct-7-enoxy-4-(trifluoromethyl)pyrazole
PubChem CID86203364
Molecular FormulaC18H19Cl2F3N2O
Molecular Weight407.26 g/mol
Exact Mass406.08
IUPAC Name1-(2,4-dichlorophenyl)-5-oct-7-enoxy-4-(trifluoromethyl)pyrazole
SMILESC=CCCCCCCOc1c(C(F)(F)F)cnn1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C18H19Cl2F3N2O/c1-2-3-4-5-6-7-10-26-17-14(18(21,22)23)12-24-25(17)16-9-8-13(19)11-15(16)20/h2,8-9,11-12H,1,3-7,10H2
InChIKeyHMLNPCYZDCHDPL-UHFFFAOYSA-N
XLogP6.71
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.26
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(2,4-dichlorophenyl)-5-oct-7-enoxy-4-(trifluoromethyl)pyrazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dichlorophenyl)-5-oct-7-enoxy-4-(trifluoromethyl)pyrazole?
The IUPAC name of 1-(2,4-dichlorophenyl)-5-oct-7-enoxy-4-(trifluoromethyl)pyrazole (CID 86203364) is 1-(2,4-dichlorophenyl)-5-oct-7-enoxy-4-(trifluoromethyl)pyrazole.
What is the SMILES notation for 1-(2,4-dichlorophenyl)-5-oct-7-enoxy-4-(trifluoromethyl)pyrazole?
The canonical SMILES for 1-(2,4-dichlorophenyl)-5-oct-7-enoxy-4-(trifluoromethyl)pyrazole is C=CCCCCCCOc1c(C(F)(F)F)cnn1-c1ccc(Cl)cc1Cl.
What is the InChIKey of 1-(2,4-dichlorophenyl)-5-oct-7-enoxy-4-(trifluoromethyl)pyrazole?
The InChIKey is HMLNPCYZDCHDPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19Cl2F3N2O/c1-2-3-4-5-6-7-10-26-17-14(18(21,22)23)12-24-25(17)16-9-8-13(19)11-15(16)20/h2,8-9,11-12H,1,3-7,10H2.
What are the key properties of 1-(2,4-dichlorophenyl)-5-oct-7-enoxy-4-(trifluoromethyl)pyrazole?
1-(2,4-dichlorophenyl)-5-oct-7-enoxy-4-(trifluoromethyl)pyrazole has a molecular weight of 407.26 g/mol, XLogP of 6.71, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dichlorophenyl)-5-oct-7-enoxy-4-(trifluoromethyl)pyrazole is sourced from PubChem (CID 86203364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).