1-[2-[2-(1,3-benzodioxol-5-yl)acetyl]pyrazolidin-1-yl]-3-methylsulfanylpropan-1-one

C16H20N2O4S — CID 3791107

IUPAC1-[2-[2-(1,3-benzodioxol-5-yl)acetyl]pyrazolidin-1-yl]-3-methylsulfanylpropan-1-one
SMILESCSCCC(=O)N1CCCN1C(=O)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C16H20N2O4S/c1-23-8-5-15(19)17-6-2-7-18(17)16(20)10-12-3-4-13-14(9-12)22-11-21-13/h3-4,9H,2,5-8,10-11H2,1H3
InChIKeyPBLBOLVSYKPEMN-UHFFFAOYSA-N
MW336.41 g/mol
LogP1.69
Rot. Bonds5

About 1-[2-[2-(1,3-benzodioxol-5-yl)acetyl]pyrazolidin-1-yl]-3-methylsulfanylpropan-1-one

1-[2-[2-(1,3-benzodioxol-5-yl)acetyl]pyrazolidin-1-yl]-3-methylsulfanylpropan-1-one (PubChem CID 3791107) has the molecular formula C16H20N2O4S and a molecular weight of 336.41 g/mol. Its IUPAC name is 1-[2-[2-(1,3-benzodioxol-5-yl)acetyl]pyrazolidin-1-yl]-3-methylsulfanylpropan-1-one.

Molecular Properties

Compound Name1-[2-[2-(1,3-benzodioxol-5-yl)acetyl]pyrazolidin-1-yl]-3-methylsulfanylpropan-1-one
PubChem CID3791107
Molecular FormulaC16H20N2O4S
Molecular Weight336.41 g/mol
Exact Mass336.11
IUPAC Name1-[2-[2-(1,3-benzodioxol-5-yl)acetyl]pyrazolidin-1-yl]-3-methylsulfanylpropan-1-one
SMILESCSCCC(=O)N1CCCN1C(=O)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C16H20N2O4S/c1-23-8-5-15(19)17-6-2-7-18(17)16(20)10-12-3-4-13-14(9-12)22-11-21-13/h3-4,9H,2,5-8,10-11H2,1H3
InChIKeyPBLBOLVSYKPEMN-UHFFFAOYSA-N
XLogP1.69
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-[2-(1,3-benzodioxol-5-yl)acetyl]pyrazolidin-1-yl]-4,4,4-trifluorobutan-1-one
CID 3727599
2-[2-(1,3-benzodioxol-5-yl)acetyl]-N-cyclopropylpyrazolidine-1-carbothioamide
CID 3852196
2-[2-(1,3-benzodioxol-5-yl)acetyl]-N-(2-methylprop-2-enyl)pyrazolidine-1-carbothioamide
CID 3827567
2-(1,3-benzodioxol-5-yl)-1-[2-(3,4,5-trimethoxybenzoyl)pyrazolidin-1-yl]ethanone
CID 3872305
1-[2-(1,3-benzodioxol-5-yl)acetyl]pyrrolidin-2-one
CID 14127905
N-[2-[2-[2-(1,3-benzodioxol-5-yl)acetyl]pyrazolidin-1-yl]-2-oxoethyl]-3-methylbenzamide
CID 3785246
5-[2-[2-(1,3-benzodioxol-5-yl)acetyl]pyrazolidine-1-carbonyl]pyridine-2-carbonitrile
CID 3774759
2-[2-(1,3-benzodioxol-5-yl)acetyl]-N-(2-morpholin-4-ylethyl)pyrazolidine-1-carbothioamide
CID 3549777
3-(1,3-benzodioxol-5-yl)-1-[2-(2-methylsulfonylbenzoyl)pyrazolidin-1-yl]propan-1-one
CID 3542133
2-[2-[2-[2-(1,3-benzodioxol-5-yl)acetyl]pyrazolidin-1-yl]-2-oxoethyl]sulfanyl-N-(5-chloro-2-methoxyphenyl)acetamide
CID 4990578
3-(1,3-benzodioxol-5-yl)-1-[2-(3-tert-butyl-1-methylpyrazole-5-carbonyl)pyrazolidin-1-yl]propan-1-one
CID 3311909
1-[2-(1,3-benzodioxol-5-yl)acetyl]piperidin-4-one
CID 82132978

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(1,3-benzodioxol-5-yl)acetyl]pyrazolidin-1-yl]-3-methylsulfanylpropan-1-one?
The IUPAC name of 1-[2-[2-(1,3-benzodioxol-5-yl)acetyl]pyrazolidin-1-yl]-3-methylsulfanylpropan-1-one (CID 3791107) is 1-[2-[2-(1,3-benzodioxol-5-yl)acetyl]pyrazolidin-1-yl]-3-methylsulfanylpropan-1-one.
What is the SMILES notation for 1-[2-[2-(1,3-benzodioxol-5-yl)acetyl]pyrazolidin-1-yl]-3-methylsulfanylpropan-1-one?
The canonical SMILES for 1-[2-[2-(1,3-benzodioxol-5-yl)acetyl]pyrazolidin-1-yl]-3-methylsulfanylpropan-1-one is CSCCC(=O)N1CCCN1C(=O)Cc1ccc2c(c1)OCO2.
What is the InChIKey of 1-[2-[2-(1,3-benzodioxol-5-yl)acetyl]pyrazolidin-1-yl]-3-methylsulfanylpropan-1-one?
The InChIKey is PBLBOLVSYKPEMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O4S/c1-23-8-5-15(19)17-6-2-7-18(17)16(20)10-12-3-4-13-14(9-12)22-11-21-13/h3-4,9H,2,5-8,10-11H2,1H3.
What are the key properties of 1-[2-[2-(1,3-benzodioxol-5-yl)acetyl]pyrazolidin-1-yl]-3-methylsulfanylpropan-1-one?
1-[2-[2-(1,3-benzodioxol-5-yl)acetyl]pyrazolidin-1-yl]-3-methylsulfanylpropan-1-one has a molecular weight of 336.41 g/mol, XLogP of 1.69, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(1,3-benzodioxol-5-yl)acetyl]pyrazolidin-1-yl]-3-methylsulfanylpropan-1-one is sourced from PubChem (CID 3791107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).