1-[3,5-bis(4-chlorophenyl)-1-(4-methylsulfonylphenyl)pyrazol-4-yl]ethanone

C24H18Cl2N2O3S — CID 54443701

IUPAC1-[3,5-bis(4-chlorophenyl)-1-(4-methylsulfonylphenyl)pyrazol-4-yl]ethanone
SMILESCC(=O)c1c(-c2ccc(Cl)cc2)nn(-c2ccc(S(C)(=O)=O)cc2)c1-c1ccc(Cl)cc1
InChIInChI=1S/C24H18Cl2N2O3S/c1-15(29)22-23(16-3-7-18(25)8-4-16)27-28(24(22)17-5-9-19(26)10-6-17)20-11-13-21(14-12-20)32(2,30)31/h3-14H,1-2H3
InChIKeyWPYLZQPSQZWNBK-UHFFFAOYSA-N
MW485.39 g/mol
LogP6.12
Rot. Bonds5

About 1-[3,5-bis(4-chlorophenyl)-1-(4-methylsulfonylphenyl)pyrazol-4-yl]ethanone

1-[3,5-bis(4-chlorophenyl)-1-(4-methylsulfonylphenyl)pyrazol-4-yl]ethanone (PubChem CID 54443701) has the molecular formula C24H18Cl2N2O3S and a molecular weight of 485.39 g/mol. Its IUPAC name is 1-[3,5-bis(4-chlorophenyl)-1-(4-methylsulfonylphenyl)pyrazol-4-yl]ethanone.

Molecular Properties

Compound Name1-[3,5-bis(4-chlorophenyl)-1-(4-methylsulfonylphenyl)pyrazol-4-yl]ethanone
PubChem CID54443701
Molecular FormulaC24H18Cl2N2O3S
Molecular Weight485.39 g/mol
Exact Mass484.04
IUPAC Name1-[3,5-bis(4-chlorophenyl)-1-(4-methylsulfonylphenyl)pyrazol-4-yl]ethanone
SMILESCC(=O)c1c(-c2ccc(Cl)cc2)nn(-c2ccc(S(C)(=O)=O)cc2)c1-c1ccc(Cl)cc1
InChIInChI=1S/C24H18Cl2N2O3S/c1-15(29)22-23(16-3-7-18(25)8-4-16)27-28(24(22)17-5-9-19(26)10-6-17)20-11-13-21(14-12-20)32(2,30)31/h3-14H,1-2H3
InChIKeyWPYLZQPSQZWNBK-UHFFFAOYSA-N
XLogP6.12
TPSA69.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.39
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(4-chlorophenyl)-1-(4-methylsulfonylphenyl)pyrazol-4-yl]ethanone?
The IUPAC name of 1-[3,5-bis(4-chlorophenyl)-1-(4-methylsulfonylphenyl)pyrazol-4-yl]ethanone (CID 54443701) is 1-[3,5-bis(4-chlorophenyl)-1-(4-methylsulfonylphenyl)pyrazol-4-yl]ethanone.
What is the SMILES notation for 1-[3,5-bis(4-chlorophenyl)-1-(4-methylsulfonylphenyl)pyrazol-4-yl]ethanone?
The canonical SMILES for 1-[3,5-bis(4-chlorophenyl)-1-(4-methylsulfonylphenyl)pyrazol-4-yl]ethanone is CC(=O)c1c(-c2ccc(Cl)cc2)nn(-c2ccc(S(C)(=O)=O)cc2)c1-c1ccc(Cl)cc1.
What is the InChIKey of 1-[3,5-bis(4-chlorophenyl)-1-(4-methylsulfonylphenyl)pyrazol-4-yl]ethanone?
The InChIKey is WPYLZQPSQZWNBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18Cl2N2O3S/c1-15(29)22-23(16-3-7-18(25)8-4-16)27-28(24(22)17-5-9-19(26)10-6-17)20-11-13-21(14-12-20)32(2,30)31/h3-14H,1-2H3.
What are the key properties of 1-[3,5-bis(4-chlorophenyl)-1-(4-methylsulfonylphenyl)pyrazol-4-yl]ethanone?
1-[3,5-bis(4-chlorophenyl)-1-(4-methylsulfonylphenyl)pyrazol-4-yl]ethanone has a molecular weight of 485.39 g/mol, XLogP of 6.12, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(4-chlorophenyl)-1-(4-methylsulfonylphenyl)pyrazol-4-yl]ethanone is sourced from PubChem (CID 54443701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).