4-[3-(4-ethoxycarbonylphenyl)imino-5-oxopyrazolidin-1-yl]benzoic acid

C19H17N3O5 — CID 163536208

IUPAC4-[3-(4-ethoxycarbonylphenyl)imino-5-oxopyrazolidin-1-yl]benzoic acid
SMILESCCOC(=O)c1ccc(/N=C2\CC(=O)N(c3ccc(C(=O)O)cc3)N2)cc1
InChIInChI=1S/C19H17N3O5/c1-2-27-19(26)13-3-7-14(8-4-13)20-16-11-17(23)22(21-16)15-9-5-12(6-10-15)18(24)25/h3-10H,2,11H2,1H3,(H,20,21)(H,24,25)
InChIKeyDXEGKDDJHBZLBH-UHFFFAOYSA-N
MW367.36 g/mol
LogP2.53
Rot. Bonds5

About 4-[3-(4-ethoxycarbonylphenyl)imino-5-oxopyrazolidin-1-yl]benzoic acid

4-[3-(4-ethoxycarbonylphenyl)imino-5-oxopyrazolidin-1-yl]benzoic acid (PubChem CID 163536208) has the molecular formula C19H17N3O5 and a molecular weight of 367.36 g/mol. Its IUPAC name is 4-[3-(4-ethoxycarbonylphenyl)imino-5-oxopyrazolidin-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[3-(4-ethoxycarbonylphenyl)imino-5-oxopyrazolidin-1-yl]benzoic acid
PubChem CID163536208
Molecular FormulaC19H17N3O5
Molecular Weight367.36 g/mol
Exact Mass367.12
IUPAC Name4-[3-(4-ethoxycarbonylphenyl)imino-5-oxopyrazolidin-1-yl]benzoic acid
SMILESCCOC(=O)c1ccc(/N=C2\CC(=O)N(c3ccc(C(=O)O)cc3)N2)cc1
InChIInChI=1S/C19H17N3O5/c1-2-27-19(26)13-3-7-14(8-4-13)20-16-11-17(23)22(21-16)15-9-5-12(6-10-15)18(24)25/h3-10H,2,11H2,1H3,(H,20,21)(H,24,25)
InChIKeyDXEGKDDJHBZLBH-UHFFFAOYSA-N
XLogP2.53
TPSA108.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.36
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-[[2-(4-ethoxycarbonylphenyl)imino-3-ethyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid
CID 3140632
4-(3-ethoxycarbonyl-5-oxo-4H-pyrazol-1-yl)benzoic acid
CID 15834353
ethyl 4-hydroxybenzoate;bis(4-hydroxybenzoic acid)
CID 162068565
ethyl 4-[4,8,11-tris(4-ethoxycarbonylphenyl)-1,4,8,11-tetrazacyclotetradec-1-yl]benzoate
CID 134540950
4-[[(6S)-3-benzyl-2-(4-ethoxycarbonylphenyl)imino-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid
CID 98074666
ethyl 4-(3,5-dioxothiomorpholin-4-yl)benzoate
CID 2732377
ethyl 4-(2-oxoazepan-1-yl)benzoate
CID 168817150
ethyl 4-(5-oxo-2-sulfanylideneimidazolidin-1-yl)benzoate
CID 10467980
4-[[2-(4-ethoxycarbonylphenyl)imino-3-[2-(4-fluorophenyl)ethyl]-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid
CID 3924372
ethyl 4-[[2-(4-chlorophenyl)-3-oxo-1,4-dihydropyridazine-6-carbonyl]amino]benzoate
CID 2010038
ethyl 4-(pyrrolidin-1-yldiazenyl)benzoate
CID 139203232
(3S)-1-(4-ethoxycarbonylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 7232453

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-ethoxycarbonylphenyl)imino-5-oxopyrazolidin-1-yl]benzoic acid?
The IUPAC name of 4-[3-(4-ethoxycarbonylphenyl)imino-5-oxopyrazolidin-1-yl]benzoic acid (CID 163536208) is 4-[3-(4-ethoxycarbonylphenyl)imino-5-oxopyrazolidin-1-yl]benzoic acid.
What is the SMILES notation for 4-[3-(4-ethoxycarbonylphenyl)imino-5-oxopyrazolidin-1-yl]benzoic acid?
The canonical SMILES for 4-[3-(4-ethoxycarbonylphenyl)imino-5-oxopyrazolidin-1-yl]benzoic acid is CCOC(=O)c1ccc(/N=C2\CC(=O)N(c3ccc(C(=O)O)cc3)N2)cc1.
What is the InChIKey of 4-[3-(4-ethoxycarbonylphenyl)imino-5-oxopyrazolidin-1-yl]benzoic acid?
The InChIKey is DXEGKDDJHBZLBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O5/c1-2-27-19(26)13-3-7-14(8-4-13)20-16-11-17(23)22(21-16)15-9-5-12(6-10-15)18(24)25/h3-10H,2,11H2,1H3,(H,20,21)(H,24,25).
What are the key properties of 4-[3-(4-ethoxycarbonylphenyl)imino-5-oxopyrazolidin-1-yl]benzoic acid?
4-[3-(4-ethoxycarbonylphenyl)imino-5-oxopyrazolidin-1-yl]benzoic acid has a molecular weight of 367.36 g/mol, XLogP of 2.53, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-ethoxycarbonylphenyl)imino-5-oxopyrazolidin-1-yl]benzoic acid is sourced from PubChem (CID 163536208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).