5-(4-chlorophenyl)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(oxan-4-yl)pyrazole

C21H16Cl3F3N2O — CID 73293798

IUPAC5-(4-chlorophenyl)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(oxan-4-yl)pyrazole
SMILESFC(F)(F)c1cc(Cl)c(-n2nc(C3CCOCC3)cc2-c2ccc(Cl)cc2)c(Cl)c1
InChIInChI=1S/C21H16Cl3F3N2O/c22-15-3-1-13(2-4-15)19-11-18(12-5-7-30-8-6-12)28-29(19)20-16(23)9-14(10-17(20)24)21(25,26)27/h1-4,9-12H,5-8H2
InChIKeyUXQXGVQSULZQLP-UHFFFAOYSA-N
MW475.73 g/mol
LogP7.41
Rot. Bonds3

About 5-(4-chlorophenyl)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(oxan-4-yl)pyrazole

5-(4-chlorophenyl)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(oxan-4-yl)pyrazole (PubChem CID 73293798) has the molecular formula C21H16Cl3F3N2O and a molecular weight of 475.73 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(oxan-4-yl)pyrazole.

Molecular Properties

Compound Name5-(4-chlorophenyl)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(oxan-4-yl)pyrazole
PubChem CID73293798
Molecular FormulaC21H16Cl3F3N2O
Molecular Weight475.73 g/mol
Exact Mass474.03
IUPAC Name5-(4-chlorophenyl)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(oxan-4-yl)pyrazole
SMILESFC(F)(F)c1cc(Cl)c(-n2nc(C3CCOCC3)cc2-c2ccc(Cl)cc2)c(Cl)c1
InChIInChI=1S/C21H16Cl3F3N2O/c22-15-3-1-13(2-4-15)19-11-18(12-5-7-30-8-6-12)28-29(19)20-16(23)9-14(10-17(20)24)21(25,26)27/h1-4,9-12H,5-8H2
InChIKeyUXQXGVQSULZQLP-UHFFFAOYSA-N
XLogP7.41
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.73
LogP ≤ 57.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(oxan-4-yl)pyrazole?
The IUPAC name of 5-(4-chlorophenyl)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(oxan-4-yl)pyrazole (CID 73293798) is 5-(4-chlorophenyl)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(oxan-4-yl)pyrazole.
What is the SMILES notation for 5-(4-chlorophenyl)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(oxan-4-yl)pyrazole?
The canonical SMILES for 5-(4-chlorophenyl)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(oxan-4-yl)pyrazole is FC(F)(F)c1cc(Cl)c(-n2nc(C3CCOCC3)cc2-c2ccc(Cl)cc2)c(Cl)c1.
What is the InChIKey of 5-(4-chlorophenyl)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(oxan-4-yl)pyrazole?
The InChIKey is UXQXGVQSULZQLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl3F3N2O/c22-15-3-1-13(2-4-15)19-11-18(12-5-7-30-8-6-12)28-29(19)20-16(23)9-14(10-17(20)24)21(25,26)27/h1-4,9-12H,5-8H2.
What are the key properties of 5-(4-chlorophenyl)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(oxan-4-yl)pyrazole?
5-(4-chlorophenyl)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(oxan-4-yl)pyrazole has a molecular weight of 475.73 g/mol, XLogP of 7.41, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(oxan-4-yl)pyrazole is sourced from PubChem (CID 73293798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).