3-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-5-thiophen-2-yl-3,4-dihydropyrazole

C21H20N2O3S2 — CID 2916370

IUPAC3-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-5-thiophen-2-yl-3,4-dihydropyrazole
SMILESCOc1ccc(C2CC(c3cccs3)=NN2S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C21H20N2O3S2/c1-15-5-11-18(12-6-15)28(24,25)23-20(16-7-9-17(26-2)10-8-16)14-19(22-23)21-4-3-13-27-21/h3-13,20H,14H2,1-2H3
InChIKeyZOHDWKZHQLDEQI-UHFFFAOYSA-N
MW412.54 g/mol
LogP4.61
Rot. Bonds5

About 3-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-5-thiophen-2-yl-3,4-dihydropyrazole

3-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-5-thiophen-2-yl-3,4-dihydropyrazole (PubChem CID 2916370) has the molecular formula C21H20N2O3S2 and a molecular weight of 412.54 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-5-thiophen-2-yl-3,4-dihydropyrazole.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-5-thiophen-2-yl-3,4-dihydropyrazole
PubChem CID2916370
Molecular FormulaC21H20N2O3S2
Molecular Weight412.54 g/mol
Exact Mass412.09
IUPAC Name3-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-5-thiophen-2-yl-3,4-dihydropyrazole
SMILESCOc1ccc(C2CC(c3cccs3)=NN2S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C21H20N2O3S2/c1-15-5-11-18(12-6-15)28(24,25)23-20(16-7-9-17(26-2)10-8-16)14-19(22-23)21-4-3-13-27-21/h3-13,20H,14H2,1-2H3
InChIKeyZOHDWKZHQLDEQI-UHFFFAOYSA-N
XLogP4.61
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.54
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-(3,4-Dimethoxyphenyl)-2-methylsulfonyl-3-thiophen-2-yl-3,4-dihydropyrazole
CID 3154268
3-(4-methoxyphenyl)-1-(methylsulfonyl)-5-(thiophen-2-yl)-4,5-dihydro-1H-pyrazole
CID 3153491
5-(4-methoxyphenyl)-3-phenyl-1-(phenylsulfonyl)-4,5-dihydro-1H-pyrazole
CID 3794569
5-(4-methoxyphenyl)-1-(methylsulfonyl)-3-(thiophen-2-yl)-4,5-dihydro-1H-pyrazole
CID 5170190
4-[5-(4-Methoxyphenyl)-3-(2-thienyl)-2-pyrazolin-1-yl]benzenesulfonamide
CID 44143712
3-(3-methoxyphenyl)-1-(methylsulfonyl)-5-(thiophen-2-yl)-4,5-dihydro-1H-pyrazole
CID 2952250
5-(3,4-dimethoxyphenyl)-1-(methylsulfonyl)-3-(thiophen-2-yl)-4,5-dihydro-1H-pyrazole
CID 2952332
3-(3-Methoxyphenyl)-2-methylsulfonyl-5-thiophen-2-yl-3,4-dihydropyrazole
CID 2973394
3-(4-methoxyphenyl)-5-phenyl-1-(phenylsulfonyl)-4,5-dihydro-1H-pyrazole
CID 3711599
3-(2-Ethoxyphenyl)-2-methylsulfonyl-5-thiophen-2-yl-3,4-dihydropyrazole
CID 2963402
3-(4-Methoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,3a,4,5,6,7-hexahydroindazole
CID 45271180
3-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-3a,4,5,6-tetrahydro-3H-cyclopenta[c]pyrazole
CID 155552075

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-5-thiophen-2-yl-3,4-dihydropyrazole?
The IUPAC name of 3-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-5-thiophen-2-yl-3,4-dihydropyrazole (CID 2916370) is 3-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-5-thiophen-2-yl-3,4-dihydropyrazole.
What is the SMILES notation for 3-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-5-thiophen-2-yl-3,4-dihydropyrazole?
The canonical SMILES for 3-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-5-thiophen-2-yl-3,4-dihydropyrazole is COc1ccc(C2CC(c3cccs3)=NN2S(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-5-thiophen-2-yl-3,4-dihydropyrazole?
The InChIKey is ZOHDWKZHQLDEQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O3S2/c1-15-5-11-18(12-6-15)28(24,25)23-20(16-7-9-17(26-2)10-8-16)14-19(22-23)21-4-3-13-27-21/h3-13,20H,14H2,1-2H3.
What are the key properties of 3-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-5-thiophen-2-yl-3,4-dihydropyrazole?
3-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-5-thiophen-2-yl-3,4-dihydropyrazole has a molecular weight of 412.54 g/mol, XLogP of 4.61, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-5-thiophen-2-yl-3,4-dihydropyrazole is sourced from PubChem (CID 2916370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).