1-(6-chlorocyclohexa-1,3-dien-1-yl)-5-[[4-(3-methylsulfonylphenyl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole

C24H20ClF3N2O3S — CID 89267791

IUPAC1-(6-chlorocyclohexa-1,3-dien-1-yl)-5-[[4-(3-methylsulfonylphenyl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole
SMILESCS(=O)(=O)c1cccc(-c2ccc(OCc3cc(C(F)(F)F)nn3C3=CC=CCC3Cl)cc2)c1
InChIInChI=1S/C24H20ClF3N2O3S/c1-34(31,32)20-6-4-5-17(13-20)16-9-11-19(12-10-16)33-15-18-14-23(24(26,27)28)29-30(18)22-8-3-2-7-21(22)25/h2-6,8-14,21H,7,15H2,1H3
InChIKeyBGXUDQWCGGYMFQ-UHFFFAOYSA-N
MW508.95 g/mol
LogP5.96
Rot. Bonds6

About 1-(6-chlorocyclohexa-1,3-dien-1-yl)-5-[[4-(3-methylsulfonylphenyl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole

1-(6-chlorocyclohexa-1,3-dien-1-yl)-5-[[4-(3-methylsulfonylphenyl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole (PubChem CID 89267791) has the molecular formula C24H20ClF3N2O3S and a molecular weight of 508.95 g/mol. Its IUPAC name is 1-(6-chlorocyclohexa-1,3-dien-1-yl)-5-[[4-(3-methylsulfonylphenyl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name1-(6-chlorocyclohexa-1,3-dien-1-yl)-5-[[4-(3-methylsulfonylphenyl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole
PubChem CID89267791
Molecular FormulaC24H20ClF3N2O3S
Molecular Weight508.95 g/mol
Exact Mass508.08
IUPAC Name1-(6-chlorocyclohexa-1,3-dien-1-yl)-5-[[4-(3-methylsulfonylphenyl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole
SMILESCS(=O)(=O)c1cccc(-c2ccc(OCc3cc(C(F)(F)F)nn3C3=CC=CCC3Cl)cc2)c1
InChIInChI=1S/C24H20ClF3N2O3S/c1-34(31,32)20-6-4-5-17(13-20)16-9-11-19(12-10-16)33-15-18-14-23(24(26,27)28)29-30(18)22-8-3-2-7-21(22)25/h2-6,8-14,21H,7,15H2,1H3
InChIKeyBGXUDQWCGGYMFQ-UHFFFAOYSA-N
XLogP5.96
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.95
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(6-chlorocyclohexa-1,3-dien-1-yl)-5-[[4-(3-methylsulfonylphenyl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole?
The IUPAC name of 1-(6-chlorocyclohexa-1,3-dien-1-yl)-5-[[4-(3-methylsulfonylphenyl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole (CID 89267791) is 1-(6-chlorocyclohexa-1,3-dien-1-yl)-5-[[4-(3-methylsulfonylphenyl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for 1-(6-chlorocyclohexa-1,3-dien-1-yl)-5-[[4-(3-methylsulfonylphenyl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole?
The canonical SMILES for 1-(6-chlorocyclohexa-1,3-dien-1-yl)-5-[[4-(3-methylsulfonylphenyl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole is CS(=O)(=O)c1cccc(-c2ccc(OCc3cc(C(F)(F)F)nn3C3=CC=CCC3Cl)cc2)c1.
What is the InChIKey of 1-(6-chlorocyclohexa-1,3-dien-1-yl)-5-[[4-(3-methylsulfonylphenyl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole?
The InChIKey is BGXUDQWCGGYMFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClF3N2O3S/c1-34(31,32)20-6-4-5-17(13-20)16-9-11-19(12-10-16)33-15-18-14-23(24(26,27)28)29-30(18)22-8-3-2-7-21(22)25/h2-6,8-14,21H,7,15H2,1H3.
What are the key properties of 1-(6-chlorocyclohexa-1,3-dien-1-yl)-5-[[4-(3-methylsulfonylphenyl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole?
1-(6-chlorocyclohexa-1,3-dien-1-yl)-5-[[4-(3-methylsulfonylphenyl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole has a molecular weight of 508.95 g/mol, XLogP of 5.96, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-chlorocyclohexa-1,3-dien-1-yl)-5-[[4-(3-methylsulfonylphenyl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 89267791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).