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

C17H16N2O4S — CID 3153499

IUPAC3-(1,3-benzodioxol-5-yl)-2-methylsulfonyl-5-phenyl-3,4-dihydropyrazole
SMILESCS(=O)(=O)N1N=C(c2ccccc2)CC1c1ccc2c(c1)OCO2
InChIInChI=1S/C17H16N2O4S/c1-24(20,21)19-15(10-14(18-19)12-5-3-2-4-6-12)13-7-8-16-17(9-13)23-11-22-16/h2-9,15H,10-11H2,1H3
InChIKeyLEPVPLHDJMIMGR-UHFFFAOYSA-N
MW344.39 g/mol
LogP2.53
Rot. Bonds3

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

3-(1,3-benzodioxol-5-yl)-2-methylsulfonyl-5-phenyl-3,4-dihydropyrazole (PubChem CID 3153499) has the molecular formula C17H16N2O4S and a molecular weight of 344.39 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-2-methylsulfonyl-5-phenyl-3,4-dihydropyrazole.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-2-methylsulfonyl-5-phenyl-3,4-dihydropyrazole
PubChem CID3153499
Molecular FormulaC17H16N2O4S
Molecular Weight344.39 g/mol
Exact Mass344.08
IUPAC Name3-(1,3-benzodioxol-5-yl)-2-methylsulfonyl-5-phenyl-3,4-dihydropyrazole
SMILESCS(=O)(=O)N1N=C(c2ccccc2)CC1c1ccc2c(c1)OCO2
InChIInChI=1S/C17H16N2O4S/c1-24(20,21)19-15(10-14(18-19)12-5-3-2-4-6-12)13-7-8-16-17(9-13)23-11-22-16/h2-9,15H,10-11H2,1H3
InChIKeyLEPVPLHDJMIMGR-UHFFFAOYSA-N
XLogP2.53
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-2-methylsulfonyl-5-phenyl-3,4-dihydropyrazole?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-2-methylsulfonyl-5-phenyl-3,4-dihydropyrazole (CID 3153499) is 3-(1,3-benzodioxol-5-yl)-2-methylsulfonyl-5-phenyl-3,4-dihydropyrazole.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-2-methylsulfonyl-5-phenyl-3,4-dihydropyrazole?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-2-methylsulfonyl-5-phenyl-3,4-dihydropyrazole is CS(=O)(=O)N1N=C(c2ccccc2)CC1c1ccc2c(c1)OCO2.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-2-methylsulfonyl-5-phenyl-3,4-dihydropyrazole?
The InChIKey is LEPVPLHDJMIMGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O4S/c1-24(20,21)19-15(10-14(18-19)12-5-3-2-4-6-12)13-7-8-16-17(9-13)23-11-22-16/h2-9,15H,10-11H2,1H3.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-2-methylsulfonyl-5-phenyl-3,4-dihydropyrazole?
3-(1,3-benzodioxol-5-yl)-2-methylsulfonyl-5-phenyl-3,4-dihydropyrazole has a molecular weight of 344.39 g/mol, XLogP of 2.53, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-2-methylsulfonyl-5-phenyl-3,4-dihydropyrazole is sourced from PubChem (CID 3153499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).