1,4-bis(4-chlorophenyl)-5-(4-methylsulfonylphenyl)pyrazole

C22H16Cl2N2O2S — CID 19041252

IUPAC1,4-bis(4-chlorophenyl)-5-(4-methylsulfonylphenyl)pyrazole
SMILESCS(=O)(=O)c1ccc(-c2c(-c3ccc(Cl)cc3)cnn2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C22H16Cl2N2O2S/c1-29(27,28)20-12-4-16(5-13-20)22-21(15-2-6-17(23)7-3-15)14-25-26(22)19-10-8-18(24)9-11-19/h2-14H,1H3
InChIKeyGLUWVYKIDSQRGA-UHFFFAOYSA-N
MW443.36 g/mol
LogP5.92
Rot. Bonds4

About 1,4-bis(4-chlorophenyl)-5-(4-methylsulfonylphenyl)pyrazole

1,4-bis(4-chlorophenyl)-5-(4-methylsulfonylphenyl)pyrazole (PubChem CID 19041252) has the molecular formula C22H16Cl2N2O2S and a molecular weight of 443.36 g/mol. Its IUPAC name is 1,4-bis(4-chlorophenyl)-5-(4-methylsulfonylphenyl)pyrazole.

Molecular Properties

Compound Name1,4-bis(4-chlorophenyl)-5-(4-methylsulfonylphenyl)pyrazole
PubChem CID19041252
Molecular FormulaC22H16Cl2N2O2S
Molecular Weight443.36 g/mol
Exact Mass442.03
IUPAC Name1,4-bis(4-chlorophenyl)-5-(4-methylsulfonylphenyl)pyrazole
SMILESCS(=O)(=O)c1ccc(-c2c(-c3ccc(Cl)cc3)cnn2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C22H16Cl2N2O2S/c1-29(27,28)20-12-4-16(5-13-20)22-21(15-2-6-17(23)7-3-15)14-25-26(22)19-10-8-18(24)9-11-19/h2-14H,1H3
InChIKeyGLUWVYKIDSQRGA-UHFFFAOYSA-N
XLogP5.92
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.36
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,4-bis(4-chlorophenyl)-5-(4-methylsulfonylphenyl)pyrazole?
The IUPAC name of 1,4-bis(4-chlorophenyl)-5-(4-methylsulfonylphenyl)pyrazole (CID 19041252) is 1,4-bis(4-chlorophenyl)-5-(4-methylsulfonylphenyl)pyrazole.
What is the SMILES notation for 1,4-bis(4-chlorophenyl)-5-(4-methylsulfonylphenyl)pyrazole?
The canonical SMILES for 1,4-bis(4-chlorophenyl)-5-(4-methylsulfonylphenyl)pyrazole is CS(=O)(=O)c1ccc(-c2c(-c3ccc(Cl)cc3)cnn2-c2ccc(Cl)cc2)cc1.
What is the InChIKey of 1,4-bis(4-chlorophenyl)-5-(4-methylsulfonylphenyl)pyrazole?
The InChIKey is GLUWVYKIDSQRGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16Cl2N2O2S/c1-29(27,28)20-12-4-16(5-13-20)22-21(15-2-6-17(23)7-3-15)14-25-26(22)19-10-8-18(24)9-11-19/h2-14H,1H3.
What are the key properties of 1,4-bis(4-chlorophenyl)-5-(4-methylsulfonylphenyl)pyrazole?
1,4-bis(4-chlorophenyl)-5-(4-methylsulfonylphenyl)pyrazole has a molecular weight of 443.36 g/mol, XLogP of 5.92, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis(4-chlorophenyl)-5-(4-methylsulfonylphenyl)pyrazole is sourced from PubChem (CID 19041252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).