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

C16H18N2O3S2 — CID 2963402

IUPAC3-(2-ethoxyphenyl)-2-methylsulfonyl-5-thiophen-2-yl-3,4-dihydropyrazole
SMILESCCOc1ccccc1C1CC(c2cccs2)=NN1S(C)(=O)=O
InChIInChI=1S/C16H18N2O3S2/c1-3-21-15-8-5-4-7-12(15)14-11-13(16-9-6-10-22-16)17-18(14)23(2,19)20/h4-10,14H,3,11H2,1-2H3
InChIKeyNQQLJNBVMLWXPN-UHFFFAOYSA-N
MW350.47 g/mol
LogP3.26
Rot. Bonds5

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

3-(2-ethoxyphenyl)-2-methylsulfonyl-5-thiophen-2-yl-3,4-dihydropyrazole (PubChem CID 2963402) has the molecular formula C16H18N2O3S2 and a molecular weight of 350.47 g/mol. Its IUPAC name is 3-(2-ethoxyphenyl)-2-methylsulfonyl-5-thiophen-2-yl-3,4-dihydropyrazole.

Molecular Properties

Compound Name3-(2-ethoxyphenyl)-2-methylsulfonyl-5-thiophen-2-yl-3,4-dihydropyrazole
PubChem CID2963402
Molecular FormulaC16H18N2O3S2
Molecular Weight350.47 g/mol
Exact Mass350.08
IUPAC Name3-(2-ethoxyphenyl)-2-methylsulfonyl-5-thiophen-2-yl-3,4-dihydropyrazole
SMILESCCOc1ccccc1C1CC(c2cccs2)=NN1S(C)(=O)=O
InChIInChI=1S/C16H18N2O3S2/c1-3-21-15-8-5-4-7-12(15)14-11-13(16-9-6-10-22-16)17-18(14)23(2,19)20/h4-10,14H,3,11H2,1-2H3
InChIKeyNQQLJNBVMLWXPN-UHFFFAOYSA-N
XLogP3.26
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.47
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2-ethoxyphenyl)-2-methylsulfonyl-5-thiophen-2-yl-3,4-dihydropyrazole?
The IUPAC name of 3-(2-ethoxyphenyl)-2-methylsulfonyl-5-thiophen-2-yl-3,4-dihydropyrazole (CID 2963402) is 3-(2-ethoxyphenyl)-2-methylsulfonyl-5-thiophen-2-yl-3,4-dihydropyrazole.
What is the SMILES notation for 3-(2-ethoxyphenyl)-2-methylsulfonyl-5-thiophen-2-yl-3,4-dihydropyrazole?
The canonical SMILES for 3-(2-ethoxyphenyl)-2-methylsulfonyl-5-thiophen-2-yl-3,4-dihydropyrazole is CCOc1ccccc1C1CC(c2cccs2)=NN1S(C)(=O)=O.
What is the InChIKey of 3-(2-ethoxyphenyl)-2-methylsulfonyl-5-thiophen-2-yl-3,4-dihydropyrazole?
The InChIKey is NQQLJNBVMLWXPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3S2/c1-3-21-15-8-5-4-7-12(15)14-11-13(16-9-6-10-22-16)17-18(14)23(2,19)20/h4-10,14H,3,11H2,1-2H3.
What are the key properties of 3-(2-ethoxyphenyl)-2-methylsulfonyl-5-thiophen-2-yl-3,4-dihydropyrazole?
3-(2-ethoxyphenyl)-2-methylsulfonyl-5-thiophen-2-yl-3,4-dihydropyrazole has a molecular weight of 350.47 g/mol, XLogP of 3.26, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethoxyphenyl)-2-methylsulfonyl-5-thiophen-2-yl-3,4-dihydropyrazole is sourced from PubChem (CID 2963402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).