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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Related Compounds

3,5-bis(4-chlorophenyl)-1-(4-methylsulfonylphenyl)pyrazol-4-amine
CID 54227856
1-(4-chlorophenyl)-3-(4-methylphenyl)-5-phenylpyrazole-4-carboxylic acid
CID 4988708
4-[4-chloro-3,5-bis(4-chlorophenyl)pyrazol-1-yl]benzenesulfonamide
CID 54241160
[3,5-bis(4-chlorophenyl)-1-(4-sulfamoylphenyl)pyrazol-4-yl] hydrogen carbonate
CID 70280192
1-(4-chlorophenyl)-5-phenyl-3-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxylic acid
CID 3821841
4-(4-chlorophenyl)-N,N-dimethyl-3-(4-methylsulfonylphenyl)pyrazole-1-carboxamide
CID 173275801
1,5-bis(4-chlorophenyl)-4-methylpyrazole-3-carboxylic acid
CID 66641410
5-(4-chlorophenyl)-4-(4-methylphenyl)sulfonyl-1,3-diphenylpyrazole
CID 15359150
1,3-bis(4-methylphenyl)-5-phenylpyrazole-4-carboxylic acid
CID 3816890
methyl 4-chloro-5-(4-chlorophenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxylate
CID 10717305
5-(4-chlorophenyl)-3-(4-fluorophenyl)-1-(4-methylsulfonylphenyl)pyrazole
CID 54568096
1-methyl-3-(4-methylsulfonylphenyl)pyrazole-4-carboxylic acid
CID 43324444

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).