5-(4-chlorophenyl)-3-(4-methylsulfonylphenyl)-2-phenyl-3,4-dihydropyrazole

C22H19ClN2O2S — CID 46830107

IUPAC5-(4-chlorophenyl)-3-(4-methylsulfonylphenyl)-2-phenyl-3,4-dihydropyrazole
SMILESCS(=O)(=O)c1ccc(C2CC(c3ccc(Cl)cc3)=NN2c2ccccc2)cc1
InChIInChI=1S/C22H19ClN2O2S/c1-28(26,27)20-13-9-17(10-14-20)22-15-21(16-7-11-18(23)12-8-16)24-25(22)19-5-3-2-4-6-19/h2-14,22H,15H2,1H3
InChIKeyXXDKEHVYHBBFNK-UHFFFAOYSA-N
MW410.93 g/mol
LogP5.10
Rot. Bonds4

About 5-(4-chlorophenyl)-3-(4-methylsulfonylphenyl)-2-phenyl-3,4-dihydropyrazole

5-(4-chlorophenyl)-3-(4-methylsulfonylphenyl)-2-phenyl-3,4-dihydropyrazole (PubChem CID 46830107) has the molecular formula C22H19ClN2O2S and a molecular weight of 410.93 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-3-(4-methylsulfonylphenyl)-2-phenyl-3,4-dihydropyrazole.

Molecular Properties

Compound Name5-(4-chlorophenyl)-3-(4-methylsulfonylphenyl)-2-phenyl-3,4-dihydropyrazole
PubChem CID46830107
Molecular FormulaC22H19ClN2O2S
Molecular Weight410.93 g/mol
Exact Mass410.09
IUPAC Name5-(4-chlorophenyl)-3-(4-methylsulfonylphenyl)-2-phenyl-3,4-dihydropyrazole
SMILESCS(=O)(=O)c1ccc(C2CC(c3ccc(Cl)cc3)=NN2c2ccccc2)cc1
InChIInChI=1S/C22H19ClN2O2S/c1-28(26,27)20-13-9-17(10-14-20)22-15-21(16-7-11-18(23)12-8-16)24-25(22)19-5-3-2-4-6-19/h2-14,22H,15H2,1H3
InChIKeyXXDKEHVYHBBFNK-UHFFFAOYSA-N
XLogP5.10
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.93
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-3-(4-methylsulfonylphenyl)-2-phenyl-3,4-dihydropyrazole?
The IUPAC name of 5-(4-chlorophenyl)-3-(4-methylsulfonylphenyl)-2-phenyl-3,4-dihydropyrazole (CID 46830107) is 5-(4-chlorophenyl)-3-(4-methylsulfonylphenyl)-2-phenyl-3,4-dihydropyrazole.
What is the SMILES notation for 5-(4-chlorophenyl)-3-(4-methylsulfonylphenyl)-2-phenyl-3,4-dihydropyrazole?
The canonical SMILES for 5-(4-chlorophenyl)-3-(4-methylsulfonylphenyl)-2-phenyl-3,4-dihydropyrazole is CS(=O)(=O)c1ccc(C2CC(c3ccc(Cl)cc3)=NN2c2ccccc2)cc1.
What is the InChIKey of 5-(4-chlorophenyl)-3-(4-methylsulfonylphenyl)-2-phenyl-3,4-dihydropyrazole?
The InChIKey is XXDKEHVYHBBFNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN2O2S/c1-28(26,27)20-13-9-17(10-14-20)22-15-21(16-7-11-18(23)12-8-16)24-25(22)19-5-3-2-4-6-19/h2-14,22H,15H2,1H3.
What are the key properties of 5-(4-chlorophenyl)-3-(4-methylsulfonylphenyl)-2-phenyl-3,4-dihydropyrazole?
5-(4-chlorophenyl)-3-(4-methylsulfonylphenyl)-2-phenyl-3,4-dihydropyrazole has a molecular weight of 410.93 g/mol, XLogP of 5.10, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-3-(4-methylsulfonylphenyl)-2-phenyl-3,4-dihydropyrazole is sourced from PubChem (CID 46830107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).