[5-ethoxy-3-(2-phenylethyl)pyrazolidin-1-yl]-(4-nitrophenyl)methanone

C20H23N3O4 — CID 67424483

IUPAC[5-ethoxy-3-(2-phenylethyl)pyrazolidin-1-yl]-(4-nitrophenyl)methanone
SMILESCCOC1CC(CCc2ccccc2)NN1C(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H23N3O4/c1-2-27-19-14-17(11-8-15-6-4-3-5-7-15)21-22(19)20(24)16-9-12-18(13-10-16)23(25)26/h3-7,9-10,12-13,17,19,21H,2,8,11,14H2,1H3
InChIKeyHTTBMWKIIIOZDG-UHFFFAOYSA-N
MW369.42 g/mol
LogP3.31
Rot. Bonds7

About [5-ethoxy-3-(2-phenylethyl)pyrazolidin-1-yl]-(4-nitrophenyl)methanone

[5-ethoxy-3-(2-phenylethyl)pyrazolidin-1-yl]-(4-nitrophenyl)methanone (PubChem CID 67424483) has the molecular formula C20H23N3O4 and a molecular weight of 369.42 g/mol. Its IUPAC name is [5-ethoxy-3-(2-phenylethyl)pyrazolidin-1-yl]-(4-nitrophenyl)methanone.

Molecular Properties

Compound Name[5-ethoxy-3-(2-phenylethyl)pyrazolidin-1-yl]-(4-nitrophenyl)methanone
PubChem CID67424483
Molecular FormulaC20H23N3O4
Molecular Weight369.42 g/mol
Exact Mass369.17
IUPAC Name[5-ethoxy-3-(2-phenylethyl)pyrazolidin-1-yl]-(4-nitrophenyl)methanone
SMILESCCOC1CC(CCc2ccccc2)NN1C(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H23N3O4/c1-2-27-19-14-17(11-8-15-6-4-3-5-7-15)21-22(19)20(24)16-9-12-18(13-10-16)23(25)26/h3-7,9-10,12-13,17,19,21H,2,8,11,14H2,1H3
InChIKeyHTTBMWKIIIOZDG-UHFFFAOYSA-N
XLogP3.31
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-ethoxy-1-(4-nitrobenzoyl)pyrrolidin-2-one
CID 3077934
(4-nitrophenyl)-(4-phenylmethoxypiperidin-1-yl)methanone
CID 12806999
(4-benzylpiperidin-1-yl)-(4-nitrophenyl)methanone
CID 814715
2-[2-(4-nitrophenyl)ethyl]cyclopropane-1-carboxylic acid
CID 112717887
(4-nitrophenyl)-phenylmethanone;propyl carbamate
CID 174494585
[3-[(1S)-1-phenylmethoxyethyl]cyclobutyl] 4-nitrobenzoate
CID 68798263
[methyl-(2-phenylacetyl)amino] 4-nitrobenzoate
CID 11823167
4-nitro-N-[(Z)-4-phenylbutan-2-ylideneamino]benzamide
CID 5331274
ethyl 2-(4-nitrobenzoyl)benzoate
CID 24722830
N-benzyl-4-nitro-N-(2-phenylethyl)benzamide
CID 26881227
5-methyl-1-(4-nitrobenzoyl)piperidine-3-carboxylic acid
CID 122119619
ethyl (2E)-2-(3-benzyl-1,3-thiazolidin-2-ylidene)-2-(4-nitrophenyl)acetate
CID 10548064

Frequently Asked Questions

What is the IUPAC name of [5-ethoxy-3-(2-phenylethyl)pyrazolidin-1-yl]-(4-nitrophenyl)methanone?
The IUPAC name of [5-ethoxy-3-(2-phenylethyl)pyrazolidin-1-yl]-(4-nitrophenyl)methanone (CID 67424483) is [5-ethoxy-3-(2-phenylethyl)pyrazolidin-1-yl]-(4-nitrophenyl)methanone.
What is the SMILES notation for [5-ethoxy-3-(2-phenylethyl)pyrazolidin-1-yl]-(4-nitrophenyl)methanone?
The canonical SMILES for [5-ethoxy-3-(2-phenylethyl)pyrazolidin-1-yl]-(4-nitrophenyl)methanone is CCOC1CC(CCc2ccccc2)NN1C(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [5-ethoxy-3-(2-phenylethyl)pyrazolidin-1-yl]-(4-nitrophenyl)methanone?
The InChIKey is HTTBMWKIIIOZDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O4/c1-2-27-19-14-17(11-8-15-6-4-3-5-7-15)21-22(19)20(24)16-9-12-18(13-10-16)23(25)26/h3-7,9-10,12-13,17,19,21H,2,8,11,14H2,1H3.
What are the key properties of [5-ethoxy-3-(2-phenylethyl)pyrazolidin-1-yl]-(4-nitrophenyl)methanone?
[5-ethoxy-3-(2-phenylethyl)pyrazolidin-1-yl]-(4-nitrophenyl)methanone has a molecular weight of 369.42 g/mol, XLogP of 3.31, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-ethoxy-3-(2-phenylethyl)pyrazolidin-1-yl]-(4-nitrophenyl)methanone is sourced from PubChem (CID 67424483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).