2-(1,3-benzodioxol-5-yl)-1-[2-(3,4,5-trimethoxybenzoyl)pyrazolidin-1-yl]ethanone

C22H24N2O7 — CID 3872305

IUPAC2-(1,3-benzodioxol-5-yl)-1-[2-(3,4,5-trimethoxybenzoyl)pyrazolidin-1-yl]ethanone
SMILESCOc1cc(C(=O)N2CCCN2C(=O)Cc2ccc3c(c2)OCO3)cc(OC)c1OC
InChIInChI=1S/C22H24N2O7/c1-27-18-11-15(12-19(28-2)21(18)29-3)22(26)24-8-4-7-23(24)20(25)10-14-5-6-16-17(9-14)31-13-30-16/h5-6,9,11-12H,4,7-8,10,13H2,1-3H3
InChIKeyOPIZYHYIEVBZFM-UHFFFAOYSA-N
MW428.44 g/mol
LogP2.27
Rot. Bonds6

About 2-(1,3-benzodioxol-5-yl)-1-[2-(3,4,5-trimethoxybenzoyl)pyrazolidin-1-yl]ethanone

2-(1,3-benzodioxol-5-yl)-1-[2-(3,4,5-trimethoxybenzoyl)pyrazolidin-1-yl]ethanone (PubChem CID 3872305) has the molecular formula C22H24N2O7 and a molecular weight of 428.44 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-1-[2-(3,4,5-trimethoxybenzoyl)pyrazolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-1-[2-(3,4,5-trimethoxybenzoyl)pyrazolidin-1-yl]ethanone
PubChem CID3872305
Molecular FormulaC22H24N2O7
Molecular Weight428.44 g/mol
Exact Mass428.16
IUPAC Name2-(1,3-benzodioxol-5-yl)-1-[2-(3,4,5-trimethoxybenzoyl)pyrazolidin-1-yl]ethanone
SMILESCOc1cc(C(=O)N2CCCN2C(=O)Cc2ccc3c(c2)OCO3)cc(OC)c1OC
InChIInChI=1S/C22H24N2O7/c1-27-18-11-15(12-19(28-2)21(18)29-3)22(26)24-8-4-7-23(24)20(25)10-14-5-6-16-17(9-14)31-13-30-16/h5-6,9,11-12H,4,7-8,10,13H2,1-3H3
InChIKeyOPIZYHYIEVBZFM-UHFFFAOYSA-N
XLogP2.27
TPSA86.77 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.44
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 2010985
5-[2-[2-(1,3-benzodioxol-5-yl)acetyl]pyrazolidine-1-carbonyl]pyridine-2-carbonitrile
CID 3774759
1-[2-[2-(1,3-benzodioxol-5-yl)acetyl]pyrazolidin-1-yl]-3-methylsulfanylpropan-1-one
CID 3791107
1-[2-[2-(1,3-benzodioxol-5-yl)acetyl]pyrazolidin-1-yl]-4,4,4-trifluorobutan-1-one
CID 3727599
2-[2-[2-[2-(1,3-benzodioxol-5-yl)acetyl]pyrazolidin-1-yl]-2-oxoethyl]sulfanyl-N-(5-chloro-2-methoxyphenyl)acetamide
CID 4990578
2-(4-methylsulfonylphenyl)-1-[2-[2-(3,4,5-trimethoxyphenyl)acetyl]pyrazolidin-1-yl]ethanone
CID 4685194
(E)-3-(1,3-benzodioxol-5-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 10291089
N-(1,3-benzodioxol-5-ylmethyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 2826371
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
N-[2-[2-[2-(1,3-benzodioxol-5-yl)acetyl]pyrazolidin-1-yl]-2-oxoethyl]-3-methylbenzamide
CID 3785246
[2-(1,3-benzodioxol-5-ylmethyl)piperidin-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 10738732

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-1-[2-(3,4,5-trimethoxybenzoyl)pyrazolidin-1-yl]ethanone?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-1-[2-(3,4,5-trimethoxybenzoyl)pyrazolidin-1-yl]ethanone (CID 3872305) is 2-(1,3-benzodioxol-5-yl)-1-[2-(3,4,5-trimethoxybenzoyl)pyrazolidin-1-yl]ethanone.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-1-[2-(3,4,5-trimethoxybenzoyl)pyrazolidin-1-yl]ethanone?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-1-[2-(3,4,5-trimethoxybenzoyl)pyrazolidin-1-yl]ethanone is COc1cc(C(=O)N2CCCN2C(=O)Cc2ccc3c(c2)OCO3)cc(OC)c1OC.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-1-[2-(3,4,5-trimethoxybenzoyl)pyrazolidin-1-yl]ethanone?
The InChIKey is OPIZYHYIEVBZFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O7/c1-27-18-11-15(12-19(28-2)21(18)29-3)22(26)24-8-4-7-23(24)20(25)10-14-5-6-16-17(9-14)31-13-30-16/h5-6,9,11-12H,4,7-8,10,13H2,1-3H3.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-1-[2-(3,4,5-trimethoxybenzoyl)pyrazolidin-1-yl]ethanone?
2-(1,3-benzodioxol-5-yl)-1-[2-(3,4,5-trimethoxybenzoyl)pyrazolidin-1-yl]ethanone has a molecular weight of 428.44 g/mol, XLogP of 2.27, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-1-[2-(3,4,5-trimethoxybenzoyl)pyrazolidin-1-yl]ethanone is sourced from PubChem (CID 3872305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).