1-(2,6-dichlorophenyl)-5-[[4-(5-fluorocyclohexa-1,3-dien-1-yl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole

C23H16Cl2F4N2O — CID 162584741

IUPAC1-(2,6-dichlorophenyl)-5-[[4-(5-fluorocyclohexa-1,3-dien-1-yl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole
SMILESFC1C=CC=C(c2ccc(OCc3cc(C(F)(F)F)nn3-c3c(Cl)cccc3Cl)cc2)C1
InChIInChI=1S/C23H16Cl2F4N2O/c24-19-5-2-6-20(25)22(19)31-17(12-21(30-31)23(27,28)29)13-32-18-9-7-14(8-10-18)15-3-1-4-16(26)11-15/h1-10,12,16H,11,13H2
InChIKeyDWLKRZCOSQJFKI-UHFFFAOYSA-N
MW483.29 g/mol
LogP7.46
Rot. Bonds5

About 1-(2,6-dichlorophenyl)-5-[[4-(5-fluorocyclohexa-1,3-dien-1-yl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole

1-(2,6-dichlorophenyl)-5-[[4-(5-fluorocyclohexa-1,3-dien-1-yl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole (PubChem CID 162584741) has the molecular formula C23H16Cl2F4N2O and a molecular weight of 483.29 g/mol. Its IUPAC name is 1-(2,6-dichlorophenyl)-5-[[4-(5-fluorocyclohexa-1,3-dien-1-yl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name1-(2,6-dichlorophenyl)-5-[[4-(5-fluorocyclohexa-1,3-dien-1-yl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole
PubChem CID162584741
Molecular FormulaC23H16Cl2F4N2O
Molecular Weight483.29 g/mol
Exact Mass482.06
IUPAC Name1-(2,6-dichlorophenyl)-5-[[4-(5-fluorocyclohexa-1,3-dien-1-yl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole
SMILESFC1C=CC=C(c2ccc(OCc3cc(C(F)(F)F)nn3-c3c(Cl)cccc3Cl)cc2)C1
InChIInChI=1S/C23H16Cl2F4N2O/c24-19-5-2-6-20(25)22(19)31-17(12-21(30-31)23(27,28)29)13-32-18-9-7-14(8-10-18)15-3-1-4-16(26)11-15/h1-10,12,16H,11,13H2
InChIKeyDWLKRZCOSQJFKI-UHFFFAOYSA-N
XLogP7.46
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.29
LogP ≤ 57.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dichlorophenyl)-5-[[4-(5-fluorocyclohexa-1,3-dien-1-yl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole?
The IUPAC name of 1-(2,6-dichlorophenyl)-5-[[4-(5-fluorocyclohexa-1,3-dien-1-yl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole (CID 162584741) is 1-(2,6-dichlorophenyl)-5-[[4-(5-fluorocyclohexa-1,3-dien-1-yl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for 1-(2,6-dichlorophenyl)-5-[[4-(5-fluorocyclohexa-1,3-dien-1-yl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole?
The canonical SMILES for 1-(2,6-dichlorophenyl)-5-[[4-(5-fluorocyclohexa-1,3-dien-1-yl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole is FC1C=CC=C(c2ccc(OCc3cc(C(F)(F)F)nn3-c3c(Cl)cccc3Cl)cc2)C1.
What is the InChIKey of 1-(2,6-dichlorophenyl)-5-[[4-(5-fluorocyclohexa-1,3-dien-1-yl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole?
The InChIKey is DWLKRZCOSQJFKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16Cl2F4N2O/c24-19-5-2-6-20(25)22(19)31-17(12-21(30-31)23(27,28)29)13-32-18-9-7-14(8-10-18)15-3-1-4-16(26)11-15/h1-10,12,16H,11,13H2.
What are the key properties of 1-(2,6-dichlorophenyl)-5-[[4-(5-fluorocyclohexa-1,3-dien-1-yl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole?
1-(2,6-dichlorophenyl)-5-[[4-(5-fluorocyclohexa-1,3-dien-1-yl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole has a molecular weight of 483.29 g/mol, XLogP of 7.46, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dichlorophenyl)-5-[[4-(5-fluorocyclohexa-1,3-dien-1-yl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 162584741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).