methyl 2-[3-(2,5-dimethoxyphenyl)prop-2-enoyl]pyrazolidine-1-carboxylate

C16H20N2O5 — CID 3726048

IUPACmethyl 2-[3-(2,5-dimethoxyphenyl)prop-2-enoyl]pyrazolidine-1-carboxylate
SMILESCOC(=O)N1CCCN1C(=O)C=Cc1cc(OC)ccc1OC
InChIInChI=1S/C16H20N2O5/c1-21-13-6-7-14(22-2)12(11-13)5-8-15(19)17-9-4-10-18(17)16(20)23-3/h5-8,11H,4,9-10H2,1-3H3
InChIKeyIJMBMLNZUARLOO-UHFFFAOYSA-N
MW320.35 g/mol
LogP1.93
Rot. Bonds4

About methyl 2-[3-(2,5-dimethoxyphenyl)prop-2-enoyl]pyrazolidine-1-carboxylate

methyl 2-[3-(2,5-dimethoxyphenyl)prop-2-enoyl]pyrazolidine-1-carboxylate (PubChem CID 3726048) has the molecular formula C16H20N2O5 and a molecular weight of 320.35 g/mol. Its IUPAC name is methyl 2-[3-(2,5-dimethoxyphenyl)prop-2-enoyl]pyrazolidine-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-[3-(2,5-dimethoxyphenyl)prop-2-enoyl]pyrazolidine-1-carboxylate
PubChem CID3726048
Molecular FormulaC16H20N2O5
Molecular Weight320.35 g/mol
Exact Mass320.14
IUPAC Namemethyl 2-[3-(2,5-dimethoxyphenyl)prop-2-enoyl]pyrazolidine-1-carboxylate
SMILESCOC(=O)N1CCCN1C(=O)C=Cc1cc(OC)ccc1OC
InChIInChI=1S/C16H20N2O5/c1-21-13-6-7-14(22-2)12(11-13)5-8-15(19)17-9-4-10-18(17)16(20)23-3/h5-8,11H,4,9-10H2,1-3H3
InChIKeyIJMBMLNZUARLOO-UHFFFAOYSA-N
XLogP1.93
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(2,5-dimethoxyphenyl)prop-2-enoyl]-N-methylpyrazolidine-1-carbothioamide
CID 4677410
methyl 6-[2-[3-(2,5-dimethoxyphenyl)prop-2-enoyl]pyrazolidin-1-yl]-6-oxohexanoate
CID 3671097
(E)-3-(2,5-dimethoxyphenyl)-1-pyrrolidin-1-ylprop-2-en-1-one
CID 51058065
N-[2-[2-[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]pyrazolidin-1-yl]-2-oxoethyl]-2-phenylacetamide
CID 74227437
ethyl 4-[2-[3-(2,5-dimethoxyphenyl)prop-2-enoyl]pyrazolidin-1-yl]-4-oxobutanoate
CID 3813620
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
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-(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
(E)-3-(2,5-dimethoxyphenyl)-1-[2-(1,3-dimethyl-4-nitropyrazole-5-carbonyl)pyrazolidin-1-yl]prop-2-en-1-one
CID 74227872
(E)-3-(2,5-dimethoxyphenyl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]prop-2-en-1-one
CID 2597877

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(2,5-dimethoxyphenyl)prop-2-enoyl]pyrazolidine-1-carboxylate?
The IUPAC name of methyl 2-[3-(2,5-dimethoxyphenyl)prop-2-enoyl]pyrazolidine-1-carboxylate (CID 3726048) is methyl 2-[3-(2,5-dimethoxyphenyl)prop-2-enoyl]pyrazolidine-1-carboxylate.
What is the SMILES notation for methyl 2-[3-(2,5-dimethoxyphenyl)prop-2-enoyl]pyrazolidine-1-carboxylate?
The canonical SMILES for methyl 2-[3-(2,5-dimethoxyphenyl)prop-2-enoyl]pyrazolidine-1-carboxylate is COC(=O)N1CCCN1C(=O)C=Cc1cc(OC)ccc1OC.
What is the InChIKey of methyl 2-[3-(2,5-dimethoxyphenyl)prop-2-enoyl]pyrazolidine-1-carboxylate?
The InChIKey is IJMBMLNZUARLOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O5/c1-21-13-6-7-14(22-2)12(11-13)5-8-15(19)17-9-4-10-18(17)16(20)23-3/h5-8,11H,4,9-10H2,1-3H3.
What are the key properties of methyl 2-[3-(2,5-dimethoxyphenyl)prop-2-enoyl]pyrazolidine-1-carboxylate?
methyl 2-[3-(2,5-dimethoxyphenyl)prop-2-enoyl]pyrazolidine-1-carboxylate has a molecular weight of 320.35 g/mol, XLogP of 1.93, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(2,5-dimethoxyphenyl)prop-2-enoyl]pyrazolidine-1-carboxylate is sourced from PubChem (CID 3726048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).