3-(1,3-benzodioxol-5-yl)-2-methylsulfonyl-5-thiophen-2-yl-3,4-dihydropyrazole

C15H14N2O4S2 — CID 3163685

IUPAC3-(1,3-benzodioxol-5-yl)-2-methylsulfonyl-5-thiophen-2-yl-3,4-dihydropyrazole
SMILESCS(=O)(=O)N1N=C(c2cccs2)CC1c1ccc2c(c1)OCO2
InChIInChI=1S/C15H14N2O4S2/c1-23(18,19)17-12(8-11(16-17)15-3-2-6-22-15)10-4-5-13-14(7-10)21-9-20-13/h2-7,12H,8-9H2,1H3
InChIKeyVJJMQGYXWWHFKD-UHFFFAOYSA-N
MW350.42 g/mol
LogP2.59
Rot. Bonds3

About 3-(1,3-benzodioxol-5-yl)-2-methylsulfonyl-5-thiophen-2-yl-3,4-dihydropyrazole

3-(1,3-benzodioxol-5-yl)-2-methylsulfonyl-5-thiophen-2-yl-3,4-dihydropyrazole (PubChem CID 3163685) has the molecular formula C15H14N2O4S2 and a molecular weight of 350.42 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-2-methylsulfonyl-5-thiophen-2-yl-3,4-dihydropyrazole.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-2-methylsulfonyl-5-thiophen-2-yl-3,4-dihydropyrazole
PubChem CID3163685
Molecular FormulaC15H14N2O4S2
Molecular Weight350.42 g/mol
Exact Mass350.04
IUPAC Name3-(1,3-benzodioxol-5-yl)-2-methylsulfonyl-5-thiophen-2-yl-3,4-dihydropyrazole
SMILESCS(=O)(=O)N1N=C(c2cccs2)CC1c1ccc2c(c1)OCO2
InChIInChI=1S/C15H14N2O4S2/c1-23(18,19)17-12(8-11(16-17)15-3-2-6-22-15)10-4-5-13-14(7-10)21-9-20-13/h2-7,12H,8-9H2,1H3
InChIKeyVJJMQGYXWWHFKD-UHFFFAOYSA-N
XLogP2.59
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-2-methylsulfonyl-5-thiophen-2-yl-3,4-dihydropyrazole?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-2-methylsulfonyl-5-thiophen-2-yl-3,4-dihydropyrazole (CID 3163685) is 3-(1,3-benzodioxol-5-yl)-2-methylsulfonyl-5-thiophen-2-yl-3,4-dihydropyrazole.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-2-methylsulfonyl-5-thiophen-2-yl-3,4-dihydropyrazole?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-2-methylsulfonyl-5-thiophen-2-yl-3,4-dihydropyrazole is CS(=O)(=O)N1N=C(c2cccs2)CC1c1ccc2c(c1)OCO2.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-2-methylsulfonyl-5-thiophen-2-yl-3,4-dihydropyrazole?
The InChIKey is VJJMQGYXWWHFKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O4S2/c1-23(18,19)17-12(8-11(16-17)15-3-2-6-22-15)10-4-5-13-14(7-10)21-9-20-13/h2-7,12H,8-9H2,1H3.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-2-methylsulfonyl-5-thiophen-2-yl-3,4-dihydropyrazole?
3-(1,3-benzodioxol-5-yl)-2-methylsulfonyl-5-thiophen-2-yl-3,4-dihydropyrazole has a molecular weight of 350.42 g/mol, XLogP of 2.59, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-2-methylsulfonyl-5-thiophen-2-yl-3,4-dihydropyrazole is sourced from PubChem (CID 3163685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).