5-(4-chlorophenyl)-3-(2-fluoro-4-methoxyphenyl)-1-(4-methylsulfonylphenyl)pyrazole

C23H18ClFN2O3S — CID 54415795

IUPAC5-(4-chlorophenyl)-3-(2-fluoro-4-methoxyphenyl)-1-(4-methylsulfonylphenyl)pyrazole
SMILESCOc1ccc(-c2cc(-c3ccc(Cl)cc3)n(-c3ccc(S(C)(=O)=O)cc3)n2)c(F)c1
InChIInChI=1S/C23H18ClFN2O3S/c1-30-18-9-12-20(21(25)13-18)22-14-23(15-3-5-16(24)6-4-15)27(26-22)17-7-10-19(11-8-17)31(2,28)29/h3-14H,1-2H3
InChIKeyVXHUWMUPWNFLLD-UHFFFAOYSA-N
MW456.93 g/mol
LogP5.41
Rot. Bonds5

About 5-(4-chlorophenyl)-3-(2-fluoro-4-methoxyphenyl)-1-(4-methylsulfonylphenyl)pyrazole

5-(4-chlorophenyl)-3-(2-fluoro-4-methoxyphenyl)-1-(4-methylsulfonylphenyl)pyrazole (PubChem CID 54415795) has the molecular formula C23H18ClFN2O3S and a molecular weight of 456.93 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-3-(2-fluoro-4-methoxyphenyl)-1-(4-methylsulfonylphenyl)pyrazole.

Molecular Properties

Compound Name5-(4-chlorophenyl)-3-(2-fluoro-4-methoxyphenyl)-1-(4-methylsulfonylphenyl)pyrazole
PubChem CID54415795
Molecular FormulaC23H18ClFN2O3S
Molecular Weight456.93 g/mol
Exact Mass456.07
IUPAC Name5-(4-chlorophenyl)-3-(2-fluoro-4-methoxyphenyl)-1-(4-methylsulfonylphenyl)pyrazole
SMILESCOc1ccc(-c2cc(-c3ccc(Cl)cc3)n(-c3ccc(S(C)(=O)=O)cc3)n2)c(F)c1
InChIInChI=1S/C23H18ClFN2O3S/c1-30-18-9-12-20(21(25)13-18)22-14-23(15-3-5-16(24)6-4-15)27(26-22)17-7-10-19(11-8-17)31(2,28)29/h3-14H,1-2H3
InChIKeyVXHUWMUPWNFLLD-UHFFFAOYSA-N
XLogP5.41
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.93
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Deracoxib
CID 3058754
4-[5-(4-Methoxy-phenyl)-3-trifluoromethyl-pyrazol-1-yl]-benzenesulfonamide
CID 9865547
3-(4-ethoxyphenyl)-1-(4-methanesulfonylphenyl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrazole (15d)
CID 118855478
4-[3-Difluoromethyl-5-(4-methoxy-phenyl)-pyrazol-1-yl]-benzenesulfonamide
CID 9929697
4-[5-(4-Chloro-phenyl)-3-(4-methoxy-phenyl)-pyrazol-1-yl]-benzenesulfonamide
CID 9954883
4-[5-(3,5-Dichloro-4-methoxy-phenyl)-3-difluoromethyl-pyrazol-1-yl]-benzenesulfonamide
CID 10575436
4-[5-(3-Chloro-4-methoxy-phenyl)-3-difluoromethyl-pyrazol-1-yl]-benzenesulfonamide
CID 10621689
4-[5-(3-Chloro-4-methoxy-5-methyl-phenyl)-3-trifluoromethyl-pyrazol-1-yl]-benzenesulfonamide
CID 10623232
4-[5-(3,5-Difluoro-4-methoxy-phenyl)-3-difluoromethyl-pyrazol-1-yl]-benzenesulfonamide
CID 10835645
4-[3-(4-Chlorophenyl)-5-(2,5-dimethoxyphenyl)pyrazol-1-yl]benzenesulfonamide
CID 24204421
4-[5-(4-(111C)methoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
CID 54770966
1-(4-methanesulfonylphenyl)-3-(4-methoxyphenyl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrazole (15c)
CID 118855477

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-3-(2-fluoro-4-methoxyphenyl)-1-(4-methylsulfonylphenyl)pyrazole?
The IUPAC name of 5-(4-chlorophenyl)-3-(2-fluoro-4-methoxyphenyl)-1-(4-methylsulfonylphenyl)pyrazole (CID 54415795) is 5-(4-chlorophenyl)-3-(2-fluoro-4-methoxyphenyl)-1-(4-methylsulfonylphenyl)pyrazole.
What is the SMILES notation for 5-(4-chlorophenyl)-3-(2-fluoro-4-methoxyphenyl)-1-(4-methylsulfonylphenyl)pyrazole?
The canonical SMILES for 5-(4-chlorophenyl)-3-(2-fluoro-4-methoxyphenyl)-1-(4-methylsulfonylphenyl)pyrazole is COc1ccc(-c2cc(-c3ccc(Cl)cc3)n(-c3ccc(S(C)(=O)=O)cc3)n2)c(F)c1.
What is the InChIKey of 5-(4-chlorophenyl)-3-(2-fluoro-4-methoxyphenyl)-1-(4-methylsulfonylphenyl)pyrazole?
The InChIKey is VXHUWMUPWNFLLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClFN2O3S/c1-30-18-9-12-20(21(25)13-18)22-14-23(15-3-5-16(24)6-4-15)27(26-22)17-7-10-19(11-8-17)31(2,28)29/h3-14H,1-2H3.
What are the key properties of 5-(4-chlorophenyl)-3-(2-fluoro-4-methoxyphenyl)-1-(4-methylsulfonylphenyl)pyrazole?
5-(4-chlorophenyl)-3-(2-fluoro-4-methoxyphenyl)-1-(4-methylsulfonylphenyl)pyrazole has a molecular weight of 456.93 g/mol, XLogP of 5.41, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-3-(2-fluoro-4-methoxyphenyl)-1-(4-methylsulfonylphenyl)pyrazole is sourced from PubChem (CID 54415795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).