5-[(4-tert-butylphenyl)methoxy]-1-(2,3,4-trichlorophenyl)-4-(trifluoromethyl)pyrazole

C21H18Cl3F3N2O — CID 139832549

IUPAC5-[(4-tert-butylphenyl)methoxy]-1-(2,3,4-trichlorophenyl)-4-(trifluoromethyl)pyrazole
SMILESCC(C)(C)c1ccc(COc2c(C(F)(F)F)cnn2-c2ccc(Cl)c(Cl)c2Cl)cc1
InChIInChI=1S/C21H18Cl3F3N2O/c1-20(2,3)13-6-4-12(5-7-13)11-30-19-14(21(25,26)27)10-28-29(19)16-9-8-15(22)17(23)18(16)24/h4-10H,11H2,1-3H3
InChIKeyRCUUQXOVCDSAJG-UHFFFAOYSA-N
MW477.74 g/mol
LogP7.73
Rot. Bonds4

About 5-[(4-tert-butylphenyl)methoxy]-1-(2,3,4-trichlorophenyl)-4-(trifluoromethyl)pyrazole

5-[(4-tert-butylphenyl)methoxy]-1-(2,3,4-trichlorophenyl)-4-(trifluoromethyl)pyrazole (PubChem CID 139832549) has the molecular formula C21H18Cl3F3N2O and a molecular weight of 477.74 g/mol. Its IUPAC name is 5-[(4-tert-butylphenyl)methoxy]-1-(2,3,4-trichlorophenyl)-4-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name5-[(4-tert-butylphenyl)methoxy]-1-(2,3,4-trichlorophenyl)-4-(trifluoromethyl)pyrazole
PubChem CID139832549
Molecular FormulaC21H18Cl3F3N2O
Molecular Weight477.74 g/mol
Exact Mass476.04
IUPAC Name5-[(4-tert-butylphenyl)methoxy]-1-(2,3,4-trichlorophenyl)-4-(trifluoromethyl)pyrazole
SMILESCC(C)(C)c1ccc(COc2c(C(F)(F)F)cnn2-c2ccc(Cl)c(Cl)c2Cl)cc1
InChIInChI=1S/C21H18Cl3F3N2O/c1-20(2,3)13-6-4-12(5-7-13)11-30-19-14(21(25,26)27)10-28-29(19)16-9-8-15(22)17(23)18(16)24/h4-10H,11H2,1-3H3
InChIKeyRCUUQXOVCDSAJG-UHFFFAOYSA-N
XLogP7.73
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.74
LogP ≤ 57.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

3-[4-[[2-(2,6-Dichlorophenyl)-5-(trifluoromethyl)pyrazol-3-yl]oxymethyl]phenyl]-2-methoxypyridine
CID 59240196
1-(2,4-Dichlorophenyl)-5-oct-7-enoxy-4-(trifluoromethyl)pyrazole
CID 86203364
1-(2,4-Dichlorophenyl)-5-hexoxy-4-(trifluoromethyl)pyrazole
CID 86203494
1-(2,4-Dichlorophenyl)-4-(trifluoromethyl)-5-undecoxypyrazole
CID 86203497
5-[[3,5-Bis(trifluoromethyl)phenyl]methoxy]-1-(2,4-dichlorophenyl)-4-(trifluoromethyl)pyrazole
CID 139832569
4-[[1-(2,4,6-Trichlorophenyl)-4-(trifluoromethyl)pyrazol-5-yl]oxymethyl]benzonitrile
CID 140119352
5-[(3-Chlorophenyl)methoxy]-1-(2,4,6-trichlorophenyl)-4-(trifluoromethyl)pyrazole
CID 140119355
5-[(2,6-Dichlorophenyl)methoxy]-1-(2,4,6-trichlorophenyl)-4-(trifluoromethyl)pyrazole
CID 140119357
5-[(4-Propan-2-ylphenyl)methoxy]-1-(2,4,6-trichlorophenyl)-4-(trifluoromethyl)pyrazole
CID 140119374
5-[(2-Chlorophenyl)methoxy]-1-(2,4,6-trichlorophenyl)-4-(trifluoromethyl)pyrazole
CID 140119386
5-[(3,4-Dichlorophenyl)methoxy]-1-(2,4,6-trichlorophenyl)-4-(trifluoromethyl)pyrazole
CID 140119395
5-[(4-Tert-butylphenyl)methoxy]-1-(2,4,6-trichlorophenyl)-4-(trifluoromethyl)pyrazole
CID 140119399

Frequently Asked Questions

What is the IUPAC name of 5-[(4-tert-butylphenyl)methoxy]-1-(2,3,4-trichlorophenyl)-4-(trifluoromethyl)pyrazole?
The IUPAC name of 5-[(4-tert-butylphenyl)methoxy]-1-(2,3,4-trichlorophenyl)-4-(trifluoromethyl)pyrazole (CID 139832549) is 5-[(4-tert-butylphenyl)methoxy]-1-(2,3,4-trichlorophenyl)-4-(trifluoromethyl)pyrazole.
What is the SMILES notation for 5-[(4-tert-butylphenyl)methoxy]-1-(2,3,4-trichlorophenyl)-4-(trifluoromethyl)pyrazole?
The canonical SMILES for 5-[(4-tert-butylphenyl)methoxy]-1-(2,3,4-trichlorophenyl)-4-(trifluoromethyl)pyrazole is CC(C)(C)c1ccc(COc2c(C(F)(F)F)cnn2-c2ccc(Cl)c(Cl)c2Cl)cc1.
What is the InChIKey of 5-[(4-tert-butylphenyl)methoxy]-1-(2,3,4-trichlorophenyl)-4-(trifluoromethyl)pyrazole?
The InChIKey is RCUUQXOVCDSAJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl3F3N2O/c1-20(2,3)13-6-4-12(5-7-13)11-30-19-14(21(25,26)27)10-28-29(19)16-9-8-15(22)17(23)18(16)24/h4-10H,11H2,1-3H3.
What are the key properties of 5-[(4-tert-butylphenyl)methoxy]-1-(2,3,4-trichlorophenyl)-4-(trifluoromethyl)pyrazole?
5-[(4-tert-butylphenyl)methoxy]-1-(2,3,4-trichlorophenyl)-4-(trifluoromethyl)pyrazole has a molecular weight of 477.74 g/mol, XLogP of 7.73, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-tert-butylphenyl)methoxy]-1-(2,3,4-trichlorophenyl)-4-(trifluoromethyl)pyrazole is sourced from PubChem (CID 139832549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).