ethyl 4-[2-[3-(2,5-dimethoxyphenyl)prop-2-enoyl]pyrazolidin-1-yl]-4-oxobutanoate

C20H26N2O6 — CID 3813620

IUPACethyl 4-[2-[3-(2,5-dimethoxyphenyl)prop-2-enoyl]pyrazolidin-1-yl]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)N1CCCN1C(=O)C=Cc1cc(OC)ccc1OC
InChIInChI=1S/C20H26N2O6/c1-4-28-20(25)11-10-19(24)22-13-5-12-21(22)18(23)9-6-15-14-16(26-2)7-8-17(15)27-3/h6-9,14H,4-5,10-13H2,1-3H3
InChIKeyABLMYUQAPRYZKI-UHFFFAOYSA-N
MW390.44 g/mol
LogP2.04
Rot. Bonds8

About ethyl 4-[2-[3-(2,5-dimethoxyphenyl)prop-2-enoyl]pyrazolidin-1-yl]-4-oxobutanoate

ethyl 4-[2-[3-(2,5-dimethoxyphenyl)prop-2-enoyl]pyrazolidin-1-yl]-4-oxobutanoate (PubChem CID 3813620) has the molecular formula C20H26N2O6 and a molecular weight of 390.44 g/mol. Its IUPAC name is ethyl 4-[2-[3-(2,5-dimethoxyphenyl)prop-2-enoyl]pyrazolidin-1-yl]-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[2-[3-(2,5-dimethoxyphenyl)prop-2-enoyl]pyrazolidin-1-yl]-4-oxobutanoate
PubChem CID3813620
Molecular FormulaC20H26N2O6
Molecular Weight390.44 g/mol
Exact Mass390.18
IUPAC Nameethyl 4-[2-[3-(2,5-dimethoxyphenyl)prop-2-enoyl]pyrazolidin-1-yl]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)N1CCCN1C(=O)C=Cc1cc(OC)ccc1OC
InChIInChI=1S/C20H26N2O6/c1-4-28-20(25)11-10-19(24)22-13-5-12-21(22)18(23)9-6-15-14-16(26-2)7-8-17(15)27-3/h6-9,14H,4-5,10-13H2,1-3H3
InChIKeyABLMYUQAPRYZKI-UHFFFAOYSA-N
XLogP2.04
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 6-[2-[3-(2,5-dimethoxyphenyl)prop-2-enoyl]pyrazolidin-1-yl]-6-oxohexanoate
CID 3671097
methyl 2-[3-(2,5-dimethoxyphenyl)prop-2-enoyl]pyrazolidine-1-carboxylate
CID 3726048
N-[2-[2-[3-(2,5-dimethoxyphenyl)prop-2-enoyl]pyrazolidin-1-yl]-2-oxoethyl]-3-methylbenzamide
CID 3496994
2-[3-(2,5-dimethoxyphenyl)prop-2-enoyl]-N-methylpyrazolidine-1-carbothioamide
CID 4677410
N-[2-[2-[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]pyrazolidin-1-yl]-2-oxoethyl]-2-phenylacetamide
CID 74227437
3-(2,5-dimethoxyphenyl)-1-[2-(6-methylpyridine-2-carbonyl)pyrazolidin-1-yl]prop-2-en-1-one
CID 3776328
3-(2,5-dimethoxyphenyl)-1-[2-(3,5-dimethyl-1,2-oxazole-4-carbonyl)pyrazolidin-1-yl]prop-2-en-1-one
CID 3813705
(E)-3-(2,5-dimethoxyphenyl)-1-pyrrolidin-1-ylprop-2-en-1-one
CID 51058065
(E)-3-(2,5-dimethoxyphenyl)-1-[2-(1,3-dimethyl-4-nitropyrazole-5-carbonyl)pyrazolidin-1-yl]prop-2-en-1-one
CID 74227872
8-[4-[2-[3-(2,5-dimethoxyphenyl)prop-2-enoyl]pyrazolidin-1-yl]-4-oxobutyl]-1,3-dimethyl-7H-purine-2,6-dione
CID 4254265
2-[3-(2,5-dimethoxyphenyl)prop-2-enoyl]-N-(2-morpholin-4-ylethyl)pyrazolidine-1-carbothioamide
CID 3752895
1-[2-(3-chloro-4-methylsulfonylthiophene-2-carbonyl)pyrazolidin-1-yl]-3-(2,5-dimethoxyphenyl)prop-2-en-1-one
CID 3816010

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[3-(2,5-dimethoxyphenyl)prop-2-enoyl]pyrazolidin-1-yl]-4-oxobutanoate?
The IUPAC name of ethyl 4-[2-[3-(2,5-dimethoxyphenyl)prop-2-enoyl]pyrazolidin-1-yl]-4-oxobutanoate (CID 3813620) is ethyl 4-[2-[3-(2,5-dimethoxyphenyl)prop-2-enoyl]pyrazolidin-1-yl]-4-oxobutanoate.
What is the SMILES notation for ethyl 4-[2-[3-(2,5-dimethoxyphenyl)prop-2-enoyl]pyrazolidin-1-yl]-4-oxobutanoate?
The canonical SMILES for ethyl 4-[2-[3-(2,5-dimethoxyphenyl)prop-2-enoyl]pyrazolidin-1-yl]-4-oxobutanoate is CCOC(=O)CCC(=O)N1CCCN1C(=O)C=Cc1cc(OC)ccc1OC.
What is the InChIKey of ethyl 4-[2-[3-(2,5-dimethoxyphenyl)prop-2-enoyl]pyrazolidin-1-yl]-4-oxobutanoate?
The InChIKey is ABLMYUQAPRYZKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O6/c1-4-28-20(25)11-10-19(24)22-13-5-12-21(22)18(23)9-6-15-14-16(26-2)7-8-17(15)27-3/h6-9,14H,4-5,10-13H2,1-3H3.
What are the key properties of ethyl 4-[2-[3-(2,5-dimethoxyphenyl)prop-2-enoyl]pyrazolidin-1-yl]-4-oxobutanoate?
ethyl 4-[2-[3-(2,5-dimethoxyphenyl)prop-2-enoyl]pyrazolidin-1-yl]-4-oxobutanoate has a molecular weight of 390.44 g/mol, XLogP of 2.04, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[3-(2,5-dimethoxyphenyl)prop-2-enoyl]pyrazolidin-1-yl]-4-oxobutanoate is sourced from PubChem (CID 3813620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).