3-(1,3-benzodioxol-5-yl)-1-[2-(2-methylsulfonylbenzoyl)pyrazolidin-1-yl]propan-1-one

C21H22N2O6S — CID 3542133

IUPAC3-(1,3-benzodioxol-5-yl)-1-[2-(2-methylsulfonylbenzoyl)pyrazolidin-1-yl]propan-1-one
SMILESCS(=O)(=O)c1ccccc1C(=O)N1CCCN1C(=O)CCc1ccc2c(c1)OCO2
InChIInChI=1S/C21H22N2O6S/c1-30(26,27)19-6-3-2-5-16(19)21(25)23-12-4-11-22(23)20(24)10-8-15-7-9-17-18(13-15)29-14-28-17/h2-3,5-7,9,13H,4,8,10-12,14H2,1H3
InChIKeyXDHZXJXRHJJTRM-UHFFFAOYSA-N
MW430.48 g/mol
LogP2.04
Rot. Bonds5

About 3-(1,3-benzodioxol-5-yl)-1-[2-(2-methylsulfonylbenzoyl)pyrazolidin-1-yl]propan-1-one

3-(1,3-benzodioxol-5-yl)-1-[2-(2-methylsulfonylbenzoyl)pyrazolidin-1-yl]propan-1-one (PubChem CID 3542133) has the molecular formula C21H22N2O6S and a molecular weight of 430.48 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-1-[2-(2-methylsulfonylbenzoyl)pyrazolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-1-[2-(2-methylsulfonylbenzoyl)pyrazolidin-1-yl]propan-1-one
PubChem CID3542133
Molecular FormulaC21H22N2O6S
Molecular Weight430.48 g/mol
Exact Mass430.12
IUPAC Name3-(1,3-benzodioxol-5-yl)-1-[2-(2-methylsulfonylbenzoyl)pyrazolidin-1-yl]propan-1-one
SMILESCS(=O)(=O)c1ccccc1C(=O)N1CCCN1C(=O)CCc1ccc2c(c1)OCO2
InChIInChI=1S/C21H22N2O6S/c1-30(26,27)19-6-3-2-5-16(19)21(25)23-12-4-11-22(23)20(24)10-8-15-7-9-17-18(13-15)29-14-28-17/h2-3,5-7,9,13H,4,8,10-12,14H2,1H3
InChIKeyXDHZXJXRHJJTRM-UHFFFAOYSA-N
XLogP2.04
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.48
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1,3-benzodioxol-5-yl-[2-(2-methylsulfonylbenzoyl)pyrazolidin-1-yl]methanone
CID 3747885
3-(1,3-benzodioxol-5-yl)-1-[2-(3-tert-butyl-1-methylpyrazole-5-carbonyl)pyrazolidin-1-yl]propan-1-one
CID 3311909
2-methoxy-1-[2-(2-methylsulfonylbenzoyl)pyrazolidin-1-yl]ethanone
CID 3561599
1-[2-[2-(1,3-benzodioxol-5-yl)acetyl]pyrazolidin-1-yl]-3-methylsulfanylpropan-1-one
CID 3791107
3-(1,3-benzodioxol-5-yl)-1-(4-benzoylpiperazin-1-yl)propan-1-one
CID 17479881
1-[2-(2-methylsulfonylbenzoyl)pyrazolidin-1-yl]-2-(2,3,4-trimethoxyphenyl)ethanone
CID 3540499
1-[2-[2-(1,3-benzodioxol-5-yl)acetyl]pyrazolidin-1-yl]-4,4,4-trifluorobutan-1-one
CID 3727599
3-(1,3-benzodioxol-5-yl)-1-(4-benzyl-1,4-diazepan-1-yl)propan-1-one
CID 30469965
1-[2-(2-methylsulfonylbenzoyl)pyrazolidin-1-yl]but-2-en-1-one
CID 3561600
3-(1,3-benzodioxol-5-yl)-1-(2,3-dihydroindol-1-yl)propan-1-one
CID 16574667
3-(1,3-benzodioxol-5-yl)-1-[4-(piperidine-1-carbonyl)piperazin-1-yl]propan-1-one
CID 18153065
3-(1,3-benzodioxol-5-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 18121374

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-1-[2-(2-methylsulfonylbenzoyl)pyrazolidin-1-yl]propan-1-one?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-1-[2-(2-methylsulfonylbenzoyl)pyrazolidin-1-yl]propan-1-one (CID 3542133) is 3-(1,3-benzodioxol-5-yl)-1-[2-(2-methylsulfonylbenzoyl)pyrazolidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-1-[2-(2-methylsulfonylbenzoyl)pyrazolidin-1-yl]propan-1-one?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-1-[2-(2-methylsulfonylbenzoyl)pyrazolidin-1-yl]propan-1-one is CS(=O)(=O)c1ccccc1C(=O)N1CCCN1C(=O)CCc1ccc2c(c1)OCO2.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-1-[2-(2-methylsulfonylbenzoyl)pyrazolidin-1-yl]propan-1-one?
The InChIKey is XDHZXJXRHJJTRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O6S/c1-30(26,27)19-6-3-2-5-16(19)21(25)23-12-4-11-22(23)20(24)10-8-15-7-9-17-18(13-15)29-14-28-17/h2-3,5-7,9,13H,4,8,10-12,14H2,1H3.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-1-[2-(2-methylsulfonylbenzoyl)pyrazolidin-1-yl]propan-1-one?
3-(1,3-benzodioxol-5-yl)-1-[2-(2-methylsulfonylbenzoyl)pyrazolidin-1-yl]propan-1-one has a molecular weight of 430.48 g/mol, XLogP of 2.04, 5 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)-1-[2-(2-methylsulfonylbenzoyl)pyrazolidin-1-yl]propan-1-one is sourced from PubChem (CID 3542133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).