(3S)-1-(4-ethoxyphenyl)-N'-(3-nitrobenzoyl)-5-oxopyrrolidine-3-carbohydrazide

C20H20N4O6 — CID 26534205

IUPAC(3S)-1-(4-ethoxyphenyl)-N'-(3-nitrobenzoyl)-5-oxopyrrolidine-3-carbohydrazide
SMILESCCOc1ccc(N2C[C@@H](C(=O)NNC(=O)c3cccc([N+](=O)[O-])c3)CC2=O)cc1
InChIInChI=1S/C20H20N4O6/c1-2-30-17-8-6-15(7-9-17)23-12-14(11-18(23)25)20(27)22-21-19(26)13-4-3-5-16(10-13)24(28)29/h3-10,14H,2,11-12H2,1H3,(H,21,26)(H,22,27)/t14-/m0/s1
InChIKeyTXKLBLIAZNURQT-AWEZNQCLSA-N
MW412.40 g/mol
LogP1.81
Rot. Bonds6

About (3S)-1-(4-ethoxyphenyl)-N'-(3-nitrobenzoyl)-5-oxopyrrolidine-3-carbohydrazide

(3S)-1-(4-ethoxyphenyl)-N'-(3-nitrobenzoyl)-5-oxopyrrolidine-3-carbohydrazide (PubChem CID 26534205) has the molecular formula C20H20N4O6 and a molecular weight of 412.40 g/mol. Its IUPAC name is (3S)-1-(4-ethoxyphenyl)-N'-(3-nitrobenzoyl)-5-oxopyrrolidine-3-carbohydrazide.

Molecular Properties

Compound Name(3S)-1-(4-ethoxyphenyl)-N'-(3-nitrobenzoyl)-5-oxopyrrolidine-3-carbohydrazide
PubChem CID26534205
Molecular FormulaC20H20N4O6
Molecular Weight412.40 g/mol
Exact Mass412.14
IUPAC Name(3S)-1-(4-ethoxyphenyl)-N'-(3-nitrobenzoyl)-5-oxopyrrolidine-3-carbohydrazide
SMILESCCOc1ccc(N2C[C@@H](C(=O)NNC(=O)c3cccc([N+](=O)[O-])c3)CC2=O)cc1
InChIInChI=1S/C20H20N4O6/c1-2-30-17-8-6-15(7-9-17)23-12-14(11-18(23)25)20(27)22-21-19(26)13-4-3-5-16(10-13)24(28)29/h3-10,14H,2,11-12H2,1H3,(H,21,26)(H,22,27)/t14-/m0/s1
InChIKeyTXKLBLIAZNURQT-AWEZNQCLSA-N
XLogP1.81
TPSA130.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.40
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

1-(4-chlorophenyl)-N'-(4-ethoxybenzoyl)-5-oxopyrrolidine-3-carbohydrazide
CID 55835061
(3S)-1-(4-ethoxyphenyl)-N'-(furan-2-carbonyl)-5-oxopyrrolidine-3-carbohydrazide
CID 26856151
(3S)-1-(4-ethoxyphenyl)-N-(4-methyl-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 9056123
(3R)-1-(4-ethoxyphenyl)-5-oxo-N'-[(E)-4-oxo-4-phenylbut-2-en-2-yl]pyrrolidine-3-carbohydrazide
CID 7102804
(3S)-N'-[2-(2,6-dimethylphenoxy)acetyl]-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carbohydrazide
CID 7910973
(3S)-1-(4-ethoxyphenyl)-N-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 1072645
N'-(4-ethoxy-3-methoxybenzoyl)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carbohydrazide
CID 46656734
(3S)-1-(4-ethoxyphenyl)-N'-[2-(4-fluorophenoxy)acetyl]-5-oxopyrrolidine-3-carbohydrazide
CID 7910780
N-(4-ethoxyphenyl)-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 3693269
N-(4-acetamidophenyl)-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 3342359
(3R)-1-(4-ethoxyphenyl)-N-naphthalen-2-yl-5-oxopyrrolidine-3-carboxamide
CID 1088301
[2-(3-nitrophenyl)-2-oxoethyl] 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 3839056

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(4-ethoxyphenyl)-N'-(3-nitrobenzoyl)-5-oxopyrrolidine-3-carbohydrazide?
The IUPAC name of (3S)-1-(4-ethoxyphenyl)-N'-(3-nitrobenzoyl)-5-oxopyrrolidine-3-carbohydrazide (CID 26534205) is (3S)-1-(4-ethoxyphenyl)-N'-(3-nitrobenzoyl)-5-oxopyrrolidine-3-carbohydrazide.
What is the SMILES notation for (3S)-1-(4-ethoxyphenyl)-N'-(3-nitrobenzoyl)-5-oxopyrrolidine-3-carbohydrazide?
The canonical SMILES for (3S)-1-(4-ethoxyphenyl)-N'-(3-nitrobenzoyl)-5-oxopyrrolidine-3-carbohydrazide is CCOc1ccc(N2C[C@@H](C(=O)NNC(=O)c3cccc([N+](=O)[O-])c3)CC2=O)cc1.
What is the InChIKey of (3S)-1-(4-ethoxyphenyl)-N'-(3-nitrobenzoyl)-5-oxopyrrolidine-3-carbohydrazide?
The InChIKey is TXKLBLIAZNURQT-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H20N4O6/c1-2-30-17-8-6-15(7-9-17)23-12-14(11-18(23)25)20(27)22-21-19(26)13-4-3-5-16(10-13)24(28)29/h3-10,14H,2,11-12H2,1H3,(H,21,26)(H,22,27)/t14-/m0/s1.
What are the key properties of (3S)-1-(4-ethoxyphenyl)-N'-(3-nitrobenzoyl)-5-oxopyrrolidine-3-carbohydrazide?
(3S)-1-(4-ethoxyphenyl)-N'-(3-nitrobenzoyl)-5-oxopyrrolidine-3-carbohydrazide has a molecular weight of 412.40 g/mol, XLogP of 1.81, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(4-ethoxyphenyl)-N'-(3-nitrobenzoyl)-5-oxopyrrolidine-3-carbohydrazide is sourced from PubChem (CID 26534205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).