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

C16H18N2O2S2 — CID 2953135

IUPAC5-(4-ethylphenyl)-2-methylsulfonyl-3-thiophen-2-yl-3,4-dihydropyrazole
SMILESCCc1ccc(C2=NN(S(C)(=O)=O)C(c3cccs3)C2)cc1
InChIInChI=1S/C16H18N2O2S2/c1-3-12-6-8-13(9-7-12)14-11-15(16-5-4-10-21-16)18(17-14)22(2,19)20/h4-10,15H,3,11H2,1-2H3
InChIKeyPCJMUBSGZTXFTJ-UHFFFAOYSA-N
MW334.47 g/mol
LogP3.42
Rot. Bonds4

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

5-(4-ethylphenyl)-2-methylsulfonyl-3-thiophen-2-yl-3,4-dihydropyrazole (PubChem CID 2953135) has the molecular formula C16H18N2O2S2 and a molecular weight of 334.47 g/mol. Its IUPAC name is 5-(4-ethylphenyl)-2-methylsulfonyl-3-thiophen-2-yl-3,4-dihydropyrazole.

Molecular Properties

Compound Name5-(4-ethylphenyl)-2-methylsulfonyl-3-thiophen-2-yl-3,4-dihydropyrazole
PubChem CID2953135
Molecular FormulaC16H18N2O2S2
Molecular Weight334.47 g/mol
Exact Mass334.08
IUPAC Name5-(4-ethylphenyl)-2-methylsulfonyl-3-thiophen-2-yl-3,4-dihydropyrazole
SMILESCCc1ccc(C2=NN(S(C)(=O)=O)C(c3cccs3)C2)cc1
InChIInChI=1S/C16H18N2O2S2/c1-3-12-6-8-13(9-7-12)14-11-15(16-5-4-10-21-16)18(17-14)22(2,19)20/h4-10,15H,3,11H2,1-2H3
InChIKeyPCJMUBSGZTXFTJ-UHFFFAOYSA-N
XLogP3.42
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.47
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(4-ethylphenyl)-2-methylsulfonyl-3-thiophen-2-yl-3,4-dihydropyrazole?
The IUPAC name of 5-(4-ethylphenyl)-2-methylsulfonyl-3-thiophen-2-yl-3,4-dihydropyrazole (CID 2953135) is 5-(4-ethylphenyl)-2-methylsulfonyl-3-thiophen-2-yl-3,4-dihydropyrazole.
What is the SMILES notation for 5-(4-ethylphenyl)-2-methylsulfonyl-3-thiophen-2-yl-3,4-dihydropyrazole?
The canonical SMILES for 5-(4-ethylphenyl)-2-methylsulfonyl-3-thiophen-2-yl-3,4-dihydropyrazole is CCc1ccc(C2=NN(S(C)(=O)=O)C(c3cccs3)C2)cc1.
What is the InChIKey of 5-(4-ethylphenyl)-2-methylsulfonyl-3-thiophen-2-yl-3,4-dihydropyrazole?
The InChIKey is PCJMUBSGZTXFTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2S2/c1-3-12-6-8-13(9-7-12)14-11-15(16-5-4-10-21-16)18(17-14)22(2,19)20/h4-10,15H,3,11H2,1-2H3.
What are the key properties of 5-(4-ethylphenyl)-2-methylsulfonyl-3-thiophen-2-yl-3,4-dihydropyrazole?
5-(4-ethylphenyl)-2-methylsulfonyl-3-thiophen-2-yl-3,4-dihydropyrazole has a molecular weight of 334.47 g/mol, XLogP of 3.42, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-ethylphenyl)-2-methylsulfonyl-3-thiophen-2-yl-3,4-dihydropyrazole is sourced from PubChem (CID 2953135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).