1-(2,4-dichlorophenyl)-5-hexoxy-4-(trifluoromethyl)pyrazole

C16H17Cl2F3N2O — CID 86203494

IUPAC1-(2,4-dichlorophenyl)-5-hexoxy-4-(trifluoromethyl)pyrazole
SMILESCCCCCCOc1c(C(F)(F)F)cnn1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C16H17Cl2F3N2O/c1-2-3-4-5-8-24-15-12(16(19,20)21)10-22-23(15)14-7-6-11(17)9-13(14)18/h6-7,9-10H,2-5,8H2,1H3
InChIKeyRSRSYEXEQXCWEH-UHFFFAOYSA-N
MW381.23 g/mol
LogP6.16
Rot. Bonds7

About 1-(2,4-dichlorophenyl)-5-hexoxy-4-(trifluoromethyl)pyrazole

1-(2,4-dichlorophenyl)-5-hexoxy-4-(trifluoromethyl)pyrazole (PubChem CID 86203494) has the molecular formula C16H17Cl2F3N2O and a molecular weight of 381.23 g/mol. Its IUPAC name is 1-(2,4-dichlorophenyl)-5-hexoxy-4-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name1-(2,4-dichlorophenyl)-5-hexoxy-4-(trifluoromethyl)pyrazole
PubChem CID86203494
Molecular FormulaC16H17Cl2F3N2O
Molecular Weight381.23 g/mol
Exact Mass380.07
IUPAC Name1-(2,4-dichlorophenyl)-5-hexoxy-4-(trifluoromethyl)pyrazole
SMILESCCCCCCOc1c(C(F)(F)F)cnn1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C16H17Cl2F3N2O/c1-2-3-4-5-8-24-15-12(16(19,20)21)10-22-23(15)14-7-6-11(17)9-13(14)18/h6-7,9-10H,2-5,8H2,1H3
InChIKeyRSRSYEXEQXCWEH-UHFFFAOYSA-N
XLogP6.16
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.23
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(2,4-dichlorophenyl)-5-hexoxy-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-hexoxy-4-(trifluoromethyl)pyrazole?
The IUPAC name of 1-(2,4-dichlorophenyl)-5-hexoxy-4-(trifluoromethyl)pyrazole (CID 86203494) is 1-(2,4-dichlorophenyl)-5-hexoxy-4-(trifluoromethyl)pyrazole.
What is the SMILES notation for 1-(2,4-dichlorophenyl)-5-hexoxy-4-(trifluoromethyl)pyrazole?
The canonical SMILES for 1-(2,4-dichlorophenyl)-5-hexoxy-4-(trifluoromethyl)pyrazole is CCCCCCOc1c(C(F)(F)F)cnn1-c1ccc(Cl)cc1Cl.
What is the InChIKey of 1-(2,4-dichlorophenyl)-5-hexoxy-4-(trifluoromethyl)pyrazole?
The InChIKey is RSRSYEXEQXCWEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17Cl2F3N2O/c1-2-3-4-5-8-24-15-12(16(19,20)21)10-22-23(15)14-7-6-11(17)9-13(14)18/h6-7,9-10H,2-5,8H2,1H3.
What are the key properties of 1-(2,4-dichlorophenyl)-5-hexoxy-4-(trifluoromethyl)pyrazole?
1-(2,4-dichlorophenyl)-5-hexoxy-4-(trifluoromethyl)pyrazole has a molecular weight of 381.23 g/mol, XLogP of 6.16, 7 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-hexoxy-4-(trifluoromethyl)pyrazole is sourced from PubChem (CID 86203494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).