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

C15H15Cl2F3N2O — CID 86203489

IUPAC1-(2,4-dichlorophenyl)-5-pentoxy-4-(trifluoromethyl)pyrazole
SMILESCCCCCOc1c(C(F)(F)F)cnn1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C15H15Cl2F3N2O/c1-2-3-4-7-23-14-11(15(18,19)20)9-21-22(14)13-6-5-10(16)8-12(13)17/h5-6,8-9H,2-4,7H2,1H3
InChIKeyRADCKGROIYFFHF-UHFFFAOYSA-N
MW367.20 g/mol
LogP5.77
Rot. Bonds6

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

1-(2,4-dichlorophenyl)-5-pentoxy-4-(trifluoromethyl)pyrazole (PubChem CID 86203489) has the molecular formula C15H15Cl2F3N2O and a molecular weight of 367.20 g/mol. Its IUPAC name is 1-(2,4-dichlorophenyl)-5-pentoxy-4-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name1-(2,4-dichlorophenyl)-5-pentoxy-4-(trifluoromethyl)pyrazole
PubChem CID86203489
Molecular FormulaC15H15Cl2F3N2O
Molecular Weight367.20 g/mol
Exact Mass366.05
IUPAC Name1-(2,4-dichlorophenyl)-5-pentoxy-4-(trifluoromethyl)pyrazole
SMILESCCCCCOc1c(C(F)(F)F)cnn1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C15H15Cl2F3N2O/c1-2-3-4-7-23-14-11(15(18,19)20)9-21-22(14)13-6-5-10(16)8-12(13)17/h5-6,8-9H,2-4,7H2,1H3
InChIKeyRADCKGROIYFFHF-UHFFFAOYSA-N
XLogP5.77
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.20
LogP ≤ 55.77
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)-5-pentoxy-4-(trifluoromethyl)pyrazole?
The IUPAC name of 1-(2,4-dichlorophenyl)-5-pentoxy-4-(trifluoromethyl)pyrazole (CID 86203489) is 1-(2,4-dichlorophenyl)-5-pentoxy-4-(trifluoromethyl)pyrazole.
What is the SMILES notation for 1-(2,4-dichlorophenyl)-5-pentoxy-4-(trifluoromethyl)pyrazole?
The canonical SMILES for 1-(2,4-dichlorophenyl)-5-pentoxy-4-(trifluoromethyl)pyrazole is CCCCCOc1c(C(F)(F)F)cnn1-c1ccc(Cl)cc1Cl.
What is the InChIKey of 1-(2,4-dichlorophenyl)-5-pentoxy-4-(trifluoromethyl)pyrazole?
The InChIKey is RADCKGROIYFFHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15Cl2F3N2O/c1-2-3-4-7-23-14-11(15(18,19)20)9-21-22(14)13-6-5-10(16)8-12(13)17/h5-6,8-9H,2-4,7H2,1H3.
What are the key properties of 1-(2,4-dichlorophenyl)-5-pentoxy-4-(trifluoromethyl)pyrazole?
1-(2,4-dichlorophenyl)-5-pentoxy-4-(trifluoromethyl)pyrazole has a molecular weight of 367.20 g/mol, XLogP of 5.77, 6 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-pentoxy-4-(trifluoromethyl)pyrazole is sourced from PubChem (CID 86203489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).