5-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-1-(4-methylsulfonylphenyl)pyrazole

C24H21ClN2O4S — CID 54204560

IUPAC5-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-1-(4-methylsulfonylphenyl)pyrazole
SMILESCOc1ccc(-c2cc(-c3ccc(Cl)cc3)n(-c3ccc(S(C)(=O)=O)cc3)n2)cc1OC
InChIInChI=1S/C24H21ClN2O4S/c1-30-23-13-6-17(14-24(23)31-2)21-15-22(16-4-7-18(25)8-5-16)27(26-21)19-9-11-20(12-10-19)32(3,28)29/h4-15H,1-3H3
InChIKeyPRPIPELCSBISMP-UHFFFAOYSA-N
MW468.96 g/mol
LogP5.28
Rot. Bonds6

About 5-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-1-(4-methylsulfonylphenyl)pyrazole

5-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-1-(4-methylsulfonylphenyl)pyrazole (PubChem CID 54204560) has the molecular formula C24H21ClN2O4S and a molecular weight of 468.96 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-1-(4-methylsulfonylphenyl)pyrazole.

Molecular Properties

Compound Name5-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-1-(4-methylsulfonylphenyl)pyrazole
PubChem CID54204560
Molecular FormulaC24H21ClN2O4S
Molecular Weight468.96 g/mol
Exact Mass468.09
IUPAC Name5-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-1-(4-methylsulfonylphenyl)pyrazole
SMILESCOc1ccc(-c2cc(-c3ccc(Cl)cc3)n(-c3ccc(S(C)(=O)=O)cc3)n2)cc1OC
InChIInChI=1S/C24H21ClN2O4S/c1-30-23-13-6-17(14-24(23)31-2)21-15-22(16-4-7-18(25)8-5-16)27(26-21)19-9-11-20(12-10-19)32(3,28)29/h4-15H,1-3H3
InChIKeyPRPIPELCSBISMP-UHFFFAOYSA-N
XLogP5.28
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.96
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-1-(4-methylsulfonylphenyl)pyrazole?
The IUPAC name of 5-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-1-(4-methylsulfonylphenyl)pyrazole (CID 54204560) is 5-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-1-(4-methylsulfonylphenyl)pyrazole.
What is the SMILES notation for 5-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-1-(4-methylsulfonylphenyl)pyrazole?
The canonical SMILES for 5-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-1-(4-methylsulfonylphenyl)pyrazole is COc1ccc(-c2cc(-c3ccc(Cl)cc3)n(-c3ccc(S(C)(=O)=O)cc3)n2)cc1OC.
What is the InChIKey of 5-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-1-(4-methylsulfonylphenyl)pyrazole?
The InChIKey is PRPIPELCSBISMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN2O4S/c1-30-23-13-6-17(14-24(23)31-2)21-15-22(16-4-7-18(25)8-5-16)27(26-21)19-9-11-20(12-10-19)32(3,28)29/h4-15H,1-3H3.
What are the key properties of 5-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-1-(4-methylsulfonylphenyl)pyrazole?
5-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-1-(4-methylsulfonylphenyl)pyrazole has a molecular weight of 468.96 g/mol, XLogP of 5.28, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-1-(4-methylsulfonylphenyl)pyrazole is sourced from PubChem (CID 54204560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).