5-(3,5-dimethoxyphenyl)-3-(3-ethoxyphenyl)-2-methylsulfonyl-3,4-dihydropyrazole

C20H24N2O5S — CID 86820197

IUPAC5-(3,5-dimethoxyphenyl)-3-(3-ethoxyphenyl)-2-methylsulfonyl-3,4-dihydropyrazole
SMILESCCOc1cccc(C2CC(c3cc(OC)cc(OC)c3)=NN2S(C)(=O)=O)c1
InChIInChI=1S/C20H24N2O5S/c1-5-27-16-8-6-7-14(9-16)20-13-19(21-22(20)28(4,23)24)15-10-17(25-2)12-18(11-15)26-3/h6-12,20H,5,13H2,1-4H3
InChIKeyOOHIQTBWGIETNN-UHFFFAOYSA-N
MW404.49 g/mol
LogP3.21
Rot. Bonds7

About 5-(3,5-dimethoxyphenyl)-3-(3-ethoxyphenyl)-2-methylsulfonyl-3,4-dihydropyrazole

5-(3,5-dimethoxyphenyl)-3-(3-ethoxyphenyl)-2-methylsulfonyl-3,4-dihydropyrazole (PubChem CID 86820197) has the molecular formula C20H24N2O5S and a molecular weight of 404.49 g/mol. Its IUPAC name is 5-(3,5-dimethoxyphenyl)-3-(3-ethoxyphenyl)-2-methylsulfonyl-3,4-dihydropyrazole.

Molecular Properties

Compound Name5-(3,5-dimethoxyphenyl)-3-(3-ethoxyphenyl)-2-methylsulfonyl-3,4-dihydropyrazole
PubChem CID86820197
Molecular FormulaC20H24N2O5S
Molecular Weight404.49 g/mol
Exact Mass404.14
IUPAC Name5-(3,5-dimethoxyphenyl)-3-(3-ethoxyphenyl)-2-methylsulfonyl-3,4-dihydropyrazole
SMILESCCOc1cccc(C2CC(c3cc(OC)cc(OC)c3)=NN2S(C)(=O)=O)c1
InChIInChI=1S/C20H24N2O5S/c1-5-27-16-8-6-7-14(9-16)20-13-19(21-22(20)28(4,23)24)15-10-17(25-2)12-18(11-15)26-3/h6-12,20H,5,13H2,1-4H3
InChIKeyOOHIQTBWGIETNN-UHFFFAOYSA-N
XLogP3.21
TPSA77.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3,5-bis(3-methoxyphenyl)-2-methylsulfonyl-3,4-dihydropyrazole
CID 122155650
(3S)-3-(3,5-dimethoxyphenyl)-5-(4-ethoxyphenyl)-2-methylsulfonyl-3,4-dihydropyrazole
CID 100654529
N-[4-[3-(3-methoxyphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide
CID 71848048
2-chloro-6-ethoxy-3-[(3R)-5-(3-methoxyphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-3-yl]quinoline
CID 41094763
5-(3,4-dimethoxyphenyl)-3-(3,5-dimethoxyphenyl)-2-methylsulfonyl-3,4-dihydropyrazole
CID 119038821
(3R)-3-(3,5-dimethoxyphenyl)-5-(2-methylphenyl)-2-methylsulfonyl-3,4-dihydropyrazole
CID 100655454
3-(3,5-dimethoxyphenyl)-5-(2-methylphenyl)-2-methylsulfonyl-3,4-dihydropyrazole
CID 119038792
N-[3-[(3S)-2-(benzenesulfonyl)-3-(3-ethoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 99796410
N-[3-[(3S)-2-ethylsulfonyl-3-(3-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 96543170
3-(2,5-dimethoxyphenyl)-5-(3,5-dimethoxyphenyl)-2-methylsulfonyl-3,4-dihydropyrazole
CID 86820226
N-[4-[(3S)-2-ethylsulfonyl-3-(3-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide
CID 96543094
6-[5-(4-methoxyphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-3-yl]quinoxaline
CID 3157414

Frequently Asked Questions

What is the IUPAC name of 5-(3,5-dimethoxyphenyl)-3-(3-ethoxyphenyl)-2-methylsulfonyl-3,4-dihydropyrazole?
The IUPAC name of 5-(3,5-dimethoxyphenyl)-3-(3-ethoxyphenyl)-2-methylsulfonyl-3,4-dihydropyrazole (CID 86820197) is 5-(3,5-dimethoxyphenyl)-3-(3-ethoxyphenyl)-2-methylsulfonyl-3,4-dihydropyrazole.
What is the SMILES notation for 5-(3,5-dimethoxyphenyl)-3-(3-ethoxyphenyl)-2-methylsulfonyl-3,4-dihydropyrazole?
The canonical SMILES for 5-(3,5-dimethoxyphenyl)-3-(3-ethoxyphenyl)-2-methylsulfonyl-3,4-dihydropyrazole is CCOc1cccc(C2CC(c3cc(OC)cc(OC)c3)=NN2S(C)(=O)=O)c1.
What is the InChIKey of 5-(3,5-dimethoxyphenyl)-3-(3-ethoxyphenyl)-2-methylsulfonyl-3,4-dihydropyrazole?
The InChIKey is OOHIQTBWGIETNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O5S/c1-5-27-16-8-6-7-14(9-16)20-13-19(21-22(20)28(4,23)24)15-10-17(25-2)12-18(11-15)26-3/h6-12,20H,5,13H2,1-4H3.
What are the key properties of 5-(3,5-dimethoxyphenyl)-3-(3-ethoxyphenyl)-2-methylsulfonyl-3,4-dihydropyrazole?
5-(3,5-dimethoxyphenyl)-3-(3-ethoxyphenyl)-2-methylsulfonyl-3,4-dihydropyrazole has a molecular weight of 404.49 g/mol, XLogP of 3.21, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,5-dimethoxyphenyl)-3-(3-ethoxyphenyl)-2-methylsulfonyl-3,4-dihydropyrazole is sourced from PubChem (CID 86820197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).