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

C21H18N2O4S2 — CID 171349367

IUPAC3-(1,3-benzodioxol-5-yl)-2-(4-methylsulfonylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazole
SMILESCS(=O)(=O)c1ccc(N2N=C(c3cccs3)CC2c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C21H18N2O4S2/c1-29(24,25)16-7-5-15(6-8-16)23-18(12-17(22-23)21-3-2-10-28-21)14-4-9-19-20(11-14)27-13-26-19/h2-11,18H,12-13H2,1H3
InChIKeyWPADPTUFDDICAW-UHFFFAOYSA-N
MW426.52 g/mol
LogP4.24
Rot. Bonds4

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

3-(1,3-benzodioxol-5-yl)-2-(4-methylsulfonylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazole (PubChem CID 171349367) has the molecular formula C21H18N2O4S2 and a molecular weight of 426.52 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-2-(4-methylsulfonylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazole.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-2-(4-methylsulfonylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazole
PubChem CID171349367
Molecular FormulaC21H18N2O4S2
Molecular Weight426.52 g/mol
Exact Mass426.07
IUPAC Name3-(1,3-benzodioxol-5-yl)-2-(4-methylsulfonylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazole
SMILESCS(=O)(=O)c1ccc(N2N=C(c3cccs3)CC2c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C21H18N2O4S2/c1-29(24,25)16-7-5-15(6-8-16)23-18(12-17(22-23)21-3-2-10-28-21)14-4-9-19-20(11-14)27-13-26-19/h2-11,18H,12-13H2,1H3
InChIKeyWPADPTUFDDICAW-UHFFFAOYSA-N
XLogP4.24
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-2-(4-methylsulfonylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazole?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-2-(4-methylsulfonylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazole (CID 171349367) is 3-(1,3-benzodioxol-5-yl)-2-(4-methylsulfonylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazole.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-2-(4-methylsulfonylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazole?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-2-(4-methylsulfonylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazole is CS(=O)(=O)c1ccc(N2N=C(c3cccs3)CC2c2ccc3c(c2)OCO3)cc1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-2-(4-methylsulfonylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazole?
The InChIKey is WPADPTUFDDICAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O4S2/c1-29(24,25)16-7-5-15(6-8-16)23-18(12-17(22-23)21-3-2-10-28-21)14-4-9-19-20(11-14)27-13-26-19/h2-11,18H,12-13H2,1H3.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-2-(4-methylsulfonylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazole?
3-(1,3-benzodioxol-5-yl)-2-(4-methylsulfonylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazole has a molecular weight of 426.52 g/mol, XLogP of 4.24, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-2-(4-methylsulfonylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazole is sourced from PubChem (CID 171349367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).