3-(2,3-dimethoxyphenyl)-2-methylsulfonyl-5-thiophen-2-yl-3,4-dihydropyrazole

C16H18N2O4S2 — CID 2953281

IUPAC3-(2,3-dimethoxyphenyl)-2-methylsulfonyl-5-thiophen-2-yl-3,4-dihydropyrazole
SMILESCOc1cccc(C2CC(c3cccs3)=NN2S(C)(=O)=O)c1OC
InChIInChI=1S/C16H18N2O4S2/c1-21-14-7-4-6-11(16(14)22-2)13-10-12(15-8-5-9-23-15)17-18(13)24(3,19)20/h4-9,13H,10H2,1-3H3
InChIKeyYMOKJTDZIVKLGT-UHFFFAOYSA-N
MW366.46 g/mol
LogP2.88
Rot. Bonds5

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

3-(2,3-dimethoxyphenyl)-2-methylsulfonyl-5-thiophen-2-yl-3,4-dihydropyrazole (PubChem CID 2953281) has the molecular formula C16H18N2O4S2 and a molecular weight of 366.46 g/mol. Its IUPAC name is 3-(2,3-dimethoxyphenyl)-2-methylsulfonyl-5-thiophen-2-yl-3,4-dihydropyrazole.

Molecular Properties

Compound Name3-(2,3-dimethoxyphenyl)-2-methylsulfonyl-5-thiophen-2-yl-3,4-dihydropyrazole
PubChem CID2953281
Molecular FormulaC16H18N2O4S2
Molecular Weight366.46 g/mol
Exact Mass366.07
IUPAC Name3-(2,3-dimethoxyphenyl)-2-methylsulfonyl-5-thiophen-2-yl-3,4-dihydropyrazole
SMILESCOc1cccc(C2CC(c3cccs3)=NN2S(C)(=O)=O)c1OC
InChIInChI=1S/C16H18N2O4S2/c1-21-14-7-4-6-11(16(14)22-2)13-10-12(15-8-5-9-23-15)17-18(13)24(3,19)20/h4-9,13H,10H2,1-3H3
InChIKeyYMOKJTDZIVKLGT-UHFFFAOYSA-N
XLogP2.88
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dimethoxyphenyl)-2-methylsulfonyl-5-thiophen-2-yl-3,4-dihydropyrazole?
The IUPAC name of 3-(2,3-dimethoxyphenyl)-2-methylsulfonyl-5-thiophen-2-yl-3,4-dihydropyrazole (CID 2953281) is 3-(2,3-dimethoxyphenyl)-2-methylsulfonyl-5-thiophen-2-yl-3,4-dihydropyrazole.
What is the SMILES notation for 3-(2,3-dimethoxyphenyl)-2-methylsulfonyl-5-thiophen-2-yl-3,4-dihydropyrazole?
The canonical SMILES for 3-(2,3-dimethoxyphenyl)-2-methylsulfonyl-5-thiophen-2-yl-3,4-dihydropyrazole is COc1cccc(C2CC(c3cccs3)=NN2S(C)(=O)=O)c1OC.
What is the InChIKey of 3-(2,3-dimethoxyphenyl)-2-methylsulfonyl-5-thiophen-2-yl-3,4-dihydropyrazole?
The InChIKey is YMOKJTDZIVKLGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O4S2/c1-21-14-7-4-6-11(16(14)22-2)13-10-12(15-8-5-9-23-15)17-18(13)24(3,19)20/h4-9,13H,10H2,1-3H3.
What are the key properties of 3-(2,3-dimethoxyphenyl)-2-methylsulfonyl-5-thiophen-2-yl-3,4-dihydropyrazole?
3-(2,3-dimethoxyphenyl)-2-methylsulfonyl-5-thiophen-2-yl-3,4-dihydropyrazole has a molecular weight of 366.46 g/mol, XLogP of 2.88, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dimethoxyphenyl)-2-methylsulfonyl-5-thiophen-2-yl-3,4-dihydropyrazole is sourced from PubChem (CID 2953281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).