Diethyl 3-phenethyl-4-vinyl-pyrazolidine-1,2-dicarboxylate

C19H26N2O4 — CID 394565

IUPACdiethyl 4-ethenyl-3-(2-phenylethyl)pyrazolidine-1,2-dicarboxylate
SMILESCCOC(=O)N1CC(C(N1C(=O)OCC)CCC2=CC=CC=C2)C=C
InChIInChI=1S/C19H26N2O4/c1-4-16-14-20(18(22)24-5-2)21(19(23)25-6-3)17(16)13-12-15-10-8-7-9-11-15/h4,7-11,16-17H,1,5-6,12-14H2,2-3H3
InChIKeySUXWFTZVOWZAJI-UHFFFAOYSA-N
MW346.40 g/mol
LogP4.00
Rot. Bonds8

About Diethyl 3-phenethyl-4-vinyl-pyrazolidine-1,2-dicarboxylate

Diethyl 3-phenethyl-4-vinyl-pyrazolidine-1,2-dicarboxylate (PubChem CID 394565) has the molecular formula C19H26N2O4 and a molecular weight of 346.40 g/mol. Its IUPAC name is diethyl 4-ethenyl-3-(2-phenylethyl)pyrazolidine-1,2-dicarboxylate.

Molecular Properties

Compound NameDiethyl 3-phenethyl-4-vinyl-pyrazolidine-1,2-dicarboxylate
PubChem CID394565
Molecular FormulaC19H26N2O4
Molecular Weight346.40 g/mol
Exact Mass346.19
IUPAC Namediethyl 4-ethenyl-3-(2-phenylethyl)pyrazolidine-1,2-dicarboxylate
SMILESCCOC(=O)N1CC(C(N1C(=O)OCC)CCC2=CC=CC=C2)C=C
InChIInChI=1S/C19H26N2O4/c1-4-16-14-20(18(22)24-5-2)21(19(23)25-6-3)17(16)13-12-15-10-8-7-9-11-15/h4,7-11,16-17H,1,5-6,12-14H2,2-3H3
InChIKeySUXWFTZVOWZAJI-UHFFFAOYSA-N
XLogP4.00
TPSA59.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity462

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.40
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl N-(dimethylamino)-N-(4-phenylbutan-2-yl)carbamate
CID 10422233
Ethyl 2-benzyl-5-phenylpyrazolidine-1-carboxylate
CID 85607772
Ethyl 2-benzyl-5-butoxypyrazolidine-1-carboxylate
CID 101833990
(2RS)-2-benzyl-pyrrolidine-1-carboxylic acid tert-butyl ester
CID 3265841
1-Pyrrolidinecarboxylic acid, 2-(phenylmethyl)-, methyl ester
CID 10922009
tert-butyl (2S)-2-benzylpyrrolidine-1-carboxylate
CID 40575588
tert-butyl (2R)-2-(3-phenylpropyl)pyrrolidine-1-carboxylate
CID 59302348
Tert-butyl 2-(2-phenylcyclopropyl)pyrrolidine-1-carboxylate
CID 90375735
Tert-butyl 2-ethenyl-4-phenylpyrrolidine-1-carboxylate
CID 90383971
propan-2-yl N-(4-phenylbutan-2-yl)-N-(propan-2-yloxycarbonylamino)carbamate
CID 154713022
Diethyl 3,6-diphenyl-3,6-dihydropyridazine-1,2-dicarboxylate
CID 359343
methyl N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-N-[(3R)-1-phenylheptan-3-yl]carbamate
CID 6711330

Frequently Asked Questions

What is the IUPAC name of Diethyl 3-phenethyl-4-vinyl-pyrazolidine-1,2-dicarboxylate?
The IUPAC name of Diethyl 3-phenethyl-4-vinyl-pyrazolidine-1,2-dicarboxylate (CID 394565) is diethyl 4-ethenyl-3-(2-phenylethyl)pyrazolidine-1,2-dicarboxylate.
What is the SMILES notation for Diethyl 3-phenethyl-4-vinyl-pyrazolidine-1,2-dicarboxylate?
The canonical SMILES for Diethyl 3-phenethyl-4-vinyl-pyrazolidine-1,2-dicarboxylate is CCOC(=O)N1CC(C(N1C(=O)OCC)CCC2=CC=CC=C2)C=C.
What is the InChIKey of Diethyl 3-phenethyl-4-vinyl-pyrazolidine-1,2-dicarboxylate?
The InChIKey is SUXWFTZVOWZAJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O4/c1-4-16-14-20(18(22)24-5-2)21(19(23)25-6-3)17(16)13-12-15-10-8-7-9-11-15/h4,7-11,16-17H,1,5-6,12-14H2,2-3H3.
What are the key properties of Diethyl 3-phenethyl-4-vinyl-pyrazolidine-1,2-dicarboxylate?
Diethyl 3-phenethyl-4-vinyl-pyrazolidine-1,2-dicarboxylate has a molecular weight of 346.40 g/mol, XLogP of 4.00, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for Diethyl 3-phenethyl-4-vinyl-pyrazolidine-1,2-dicarboxylate is sourced from PubChem (CID 394565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).