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

C22H18Cl2N2O2S — CID 126842561

IUPAC3,5-bis(4-chlorophenyl)-2-(4-methylsulfonylphenyl)-3,4-dihydropyrazole
SMILESCS(=O)(=O)c1ccc(N2N=C(c3ccc(Cl)cc3)CC2c2ccc(Cl)cc2)cc1
InChIInChI=1S/C22H18Cl2N2O2S/c1-29(27,28)20-12-10-19(11-13-20)26-22(16-4-8-18(24)9-5-16)14-21(25-26)15-2-6-17(23)7-3-15/h2-13,22H,14H2,1H3
InChIKeyXOVUEUILNCXCPG-UHFFFAOYSA-N
MW445.37 g/mol
LogP5.75
Rot. Bonds4

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

3,5-bis(4-chlorophenyl)-2-(4-methylsulfonylphenyl)-3,4-dihydropyrazole (PubChem CID 126842561) has the molecular formula C22H18Cl2N2O2S and a molecular weight of 445.37 g/mol. Its IUPAC name is 3,5-bis(4-chlorophenyl)-2-(4-methylsulfonylphenyl)-3,4-dihydropyrazole.

Molecular Properties

Compound Name3,5-bis(4-chlorophenyl)-2-(4-methylsulfonylphenyl)-3,4-dihydropyrazole
PubChem CID126842561
Molecular FormulaC22H18Cl2N2O2S
Molecular Weight445.37 g/mol
Exact Mass444.05
IUPAC Name3,5-bis(4-chlorophenyl)-2-(4-methylsulfonylphenyl)-3,4-dihydropyrazole
SMILESCS(=O)(=O)c1ccc(N2N=C(c3ccc(Cl)cc3)CC2c2ccc(Cl)cc2)cc1
InChIInChI=1S/C22H18Cl2N2O2S/c1-29(27,28)20-12-10-19(11-13-20)26-22(16-4-8-18(24)9-5-16)14-21(25-26)15-2-6-17(23)7-3-15/h2-13,22H,14H2,1H3
InChIKeyXOVUEUILNCXCPG-UHFFFAOYSA-N
XLogP5.75
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.37
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3-(4-chlorophenyl)-4,5-dihydro-1H-pyrazol-1-yl)benzenesulphonamide
CID 75972
1-(4-(2-Dimethylaminoethylsulfonyl)-phenyl-3-(4-chlorophenyl)-4,5-dihydro-1H-pyrazole
CID 82580
4-(3,5-diphenyl-4,5-dihydro-1H-pyrazol-1-yl)benzenesulfonamide
CID 2837695
3-(4-Methylsulfonylphenyl)-2,5-diphenyl-3,4-dihydropyrazole
CID 12581132
Ethanesulfonic acid, 2-[[4-[3-(4-chlorophenyl)-4,5-dihydro-1H-pyrazol-1-yl]phenyl]sulfonyl]-, sodium salt (1:1)
CID 23686663
Belophor
CID 23665027
4-(3,5-Diphenyl-4,5-dihydro-pyrazol-1-YL)-benzenesulfonic acid
CID 2837484
1-(4-Methanesulfonylphenyl)-3-(p-tolyl)-5-(4-trifluoromethylphenyl)-4,5-dihydro-1H-pyrazole (14b)
CID 118855464
3-(4-Fluorophenyl)-1-(4-Methanesulfonylphenyl)-5-(4-trifluoromethyl-phenyl)-4,5-dihydro-1H-pyrazole (14e)
CID 118855467
3-(3,4-Difluoroluorophenyl)-1-(4-methanesulfonylphenyl)-5-(4-trifluoromethyl-phenyl)-4,5-dihydro-1H-pyrazole (14f)
CID 118855468
4-[3-(4-Chloro-phenyl)-5-(4-chloro-phenyl)-4,5-dihydro-pyrazol-1-yl]-benzene-sulfonamide (10d)
CID 126842558
4-[3-(4-Chlorophenyl)-5-phenyl-2-pyrazolin-1-yl]benzenesulfonamide
CID 14199395

Frequently Asked Questions

What is the IUPAC name of 3,5-bis(4-chlorophenyl)-2-(4-methylsulfonylphenyl)-3,4-dihydropyrazole?
The IUPAC name of 3,5-bis(4-chlorophenyl)-2-(4-methylsulfonylphenyl)-3,4-dihydropyrazole (CID 126842561) is 3,5-bis(4-chlorophenyl)-2-(4-methylsulfonylphenyl)-3,4-dihydropyrazole.
What is the SMILES notation for 3,5-bis(4-chlorophenyl)-2-(4-methylsulfonylphenyl)-3,4-dihydropyrazole?
The canonical SMILES for 3,5-bis(4-chlorophenyl)-2-(4-methylsulfonylphenyl)-3,4-dihydropyrazole is CS(=O)(=O)c1ccc(N2N=C(c3ccc(Cl)cc3)CC2c2ccc(Cl)cc2)cc1.
What is the InChIKey of 3,5-bis(4-chlorophenyl)-2-(4-methylsulfonylphenyl)-3,4-dihydropyrazole?
The InChIKey is XOVUEUILNCXCPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Cl2N2O2S/c1-29(27,28)20-12-10-19(11-13-20)26-22(16-4-8-18(24)9-5-16)14-21(25-26)15-2-6-17(23)7-3-15/h2-13,22H,14H2,1H3.
What are the key properties of 3,5-bis(4-chlorophenyl)-2-(4-methylsulfonylphenyl)-3,4-dihydropyrazole?
3,5-bis(4-chlorophenyl)-2-(4-methylsulfonylphenyl)-3,4-dihydropyrazole has a molecular weight of 445.37 g/mol, XLogP of 5.75, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis(4-chlorophenyl)-2-(4-methylsulfonylphenyl)-3,4-dihydropyrazole is sourced from PubChem (CID 126842561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).