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

C23H22N2O4S2 — CID 71408472

IUPAC3,5-bis(4-methylsulfonylphenyl)-2-phenyl-3,4-dihydropyrazole
SMILESCS(=O)(=O)c1ccc(C2=NN(c3ccccc3)C(c3ccc(S(C)(=O)=O)cc3)C2)cc1
InChIInChI=1S/C23H22N2O4S2/c1-30(26,27)20-12-8-17(9-13-20)22-16-23(25(24-22)19-6-4-3-5-7-19)18-10-14-21(15-11-18)31(2,28)29/h3-15,23H,16H2,1-2H3
InChIKeyXERCBHUEMOSQEP-UHFFFAOYSA-N
MW454.57 g/mol
LogP3.85
Rot. Bonds5

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

3,5-bis(4-methylsulfonylphenyl)-2-phenyl-3,4-dihydropyrazole (PubChem CID 71408472) has the molecular formula C23H22N2O4S2 and a molecular weight of 454.57 g/mol. Its IUPAC name is 3,5-bis(4-methylsulfonylphenyl)-2-phenyl-3,4-dihydropyrazole.

Molecular Properties

Compound Name3,5-bis(4-methylsulfonylphenyl)-2-phenyl-3,4-dihydropyrazole
PubChem CID71408472
Molecular FormulaC23H22N2O4S2
Molecular Weight454.57 g/mol
Exact Mass454.10
IUPAC Name3,5-bis(4-methylsulfonylphenyl)-2-phenyl-3,4-dihydropyrazole
SMILESCS(=O)(=O)c1ccc(C2=NN(c3ccccc3)C(c3ccc(S(C)(=O)=O)cc3)C2)cc1
InChIInChI=1S/C23H22N2O4S2/c1-30(26,27)20-12-8-17(9-13-20)22-16-23(25(24-22)19-6-4-3-5-7-19)18-10-14-21(15-11-18)31(2,28)29/h3-15,23H,16H2,1-2H3
InChIKeyXERCBHUEMOSQEP-UHFFFAOYSA-N
XLogP3.85
TPSA83.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.57
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[3-(4-methoxyphenyl)-5-(4-methylsulfonylphenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide
CID 127035964
5-(4-bromophenyl)-3-(4-methoxyphenyl)-2-(4-methylsulfonylphenyl)-3,4-dihydropyrazole
CID 126842562
4-[5-(4-hydroxyphenyl)-2-phenyl-3,4-dihydropyrazol-3-yl]phenol
CID 166624752
5-(4-methoxyphenyl)-2-(4-methylsulfonylphenyl)-3-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazole
CID 118855465
4-[5-(4-ethylphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]benzenesulfonamide
CID 166451571
(3S)-3-(4-chlorophenyl)-5-(4-methylphenyl)-2-phenyl-3,4-dihydropyrazole
CID 7065390
3-(4-bromophenyl)-2,5-diphenyl-3,4-dihydropyrazole
CID 3089890
4-(2,5-diphenyl-3,4-dihydropyrazol-3-yl)-N,N-dimethylaniline
CID 2729182
4-[5-(4-methylphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]benzaldehyde
CID 3756212
5-[(3S)-3-(4-methoxyphenyl)-2-(4-methylsulfonylphenyl)-3,4-dihydropyrazol-5-yl]-4-methyl-2-phenyl-1,3-thiazole
CID 127048940
(3R)-5-(4-bromophenyl)-3-(4-chlorophenyl)-2-phenyl-3,4-dihydropyrazole
CID 7277369
(3R)-5-(4-bromophenyl)-2-phenyl-3-(4-propan-2-ylphenyl)-3,4-dihydropyrazole
CID 7290397

Frequently Asked Questions

What is the IUPAC name of 3,5-bis(4-methylsulfonylphenyl)-2-phenyl-3,4-dihydropyrazole?
The IUPAC name of 3,5-bis(4-methylsulfonylphenyl)-2-phenyl-3,4-dihydropyrazole (CID 71408472) is 3,5-bis(4-methylsulfonylphenyl)-2-phenyl-3,4-dihydropyrazole.
What is the SMILES notation for 3,5-bis(4-methylsulfonylphenyl)-2-phenyl-3,4-dihydropyrazole?
The canonical SMILES for 3,5-bis(4-methylsulfonylphenyl)-2-phenyl-3,4-dihydropyrazole is CS(=O)(=O)c1ccc(C2=NN(c3ccccc3)C(c3ccc(S(C)(=O)=O)cc3)C2)cc1.
What is the InChIKey of 3,5-bis(4-methylsulfonylphenyl)-2-phenyl-3,4-dihydropyrazole?
The InChIKey is XERCBHUEMOSQEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O4S2/c1-30(26,27)20-12-8-17(9-13-20)22-16-23(25(24-22)19-6-4-3-5-7-19)18-10-14-21(15-11-18)31(2,28)29/h3-15,23H,16H2,1-2H3.
What are the key properties of 3,5-bis(4-methylsulfonylphenyl)-2-phenyl-3,4-dihydropyrazole?
3,5-bis(4-methylsulfonylphenyl)-2-phenyl-3,4-dihydropyrazole has a molecular weight of 454.57 g/mol, XLogP of 3.85, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis(4-methylsulfonylphenyl)-2-phenyl-3,4-dihydropyrazole is sourced from PubChem (CID 71408472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).