3-[(4Z)-4-[(3-ethoxy-4-hydroxy-2-nitrophenyl)methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzoic acid

C20H17N3O7 — CID 2163849

IUPAC3-[(4Z)-4-[(3-ethoxy-4-hydroxy-2-nitrophenyl)methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzoic acid
SMILESC=c1[nH]n(-c2cccc(C(=O)O)c2)c(=O)/c1=C\c1ccc(O)c(OCC)c1[N+](=O)[O-]
InChIInChI=1S/C20H17N3O7/c1-3-30-18-16(24)8-7-12(17(18)23(28)29)10-15-11(2)21-22(19(15)25)14-6-4-5-13(9-14)20(26)27/h4-10,21,24H,2-3H2,1H3,(H,26,27)/b15-10-
InChIKeyIDPRVXMCKLLJSY-GDNBJRDFSA-N
MW411.37 g/mol
LogP1.12
Rot. Bonds6

About 3-[(4Z)-4-[(3-ethoxy-4-hydroxy-2-nitrophenyl)methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzoic acid

3-[(4Z)-4-[(3-ethoxy-4-hydroxy-2-nitrophenyl)methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzoic acid (PubChem CID 2163849) has the molecular formula C20H17N3O7 and a molecular weight of 411.37 g/mol. Its IUPAC name is 3-[(4Z)-4-[(3-ethoxy-4-hydroxy-2-nitrophenyl)methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[(4Z)-4-[(3-ethoxy-4-hydroxy-2-nitrophenyl)methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzoic acid
PubChem CID2163849
Molecular FormulaC20H17N3O7
Molecular Weight411.37 g/mol
Exact Mass411.11
IUPAC Name3-[(4Z)-4-[(3-ethoxy-4-hydroxy-2-nitrophenyl)methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzoic acid
SMILESC=c1[nH]n(-c2cccc(C(=O)O)c2)c(=O)/c1=C\c1ccc(O)c(OCC)c1[N+](=O)[O-]
InChIInChI=1S/C20H17N3O7/c1-3-30-18-16(24)8-7-12(17(18)23(28)29)10-15-11(2)21-22(19(15)25)14-6-4-5-13(9-14)20(26)27/h4-10,21,24H,2-3H2,1H3,(H,26,27)/b15-10-
InChIKeyIDPRVXMCKLLJSY-GDNBJRDFSA-N
XLogP1.12
TPSA147.69 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.37
LogP ≤ 51.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

3-[(4Z)-4-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzoic acid
CID 2265081
3-[4-[(4-methoxyphenyl)methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzoic acid
CID 3531655
(4Z)-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-(4-iodophenyl)-5-methylidenepyrazolidin-3-one
CID 2286241
3-[[3-methylidene-1-(4-methylphenyl)-5-oxopyrazolidin-4-ylidene]methylamino]benzoic acid
CID 4621387
4-[(4E)-4-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzoic acid
CID 2294240
4-[3-methylidene-4-[(5-nitrofuran-2-yl)methylidene]-5-oxopyrazolidin-1-yl]benzoic acid
CID 4651135
(4Z)-4-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-5-methylidene-2-phenylpyrazolidin-3-one
CID 2164972
2-(3,4-dimethylphenyl)-5-methylidene-4-[(4-nitrophenyl)methylidene]pyrazolidin-3-one
CID 3325750
3-[4-[[2-(3-carboxyphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-(4-ethoxyphenyl)methyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzoic acid
CID 50887389
2-cyano-3-(3-ethoxy-4-hydroxy-2-nitrophenyl)-N,N-diethylprop-2-enamide
CID 69134344
5-methylidene-4-[(5-nitrofuran-2-yl)methylidene]-2-phenylpyrazolidin-3-one
CID 53452933
(2S)-2-[4-[(E)-(3-methylidene-5-oxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]propanoic acid
CID 2274533

Frequently Asked Questions

What is the IUPAC name of 3-[(4Z)-4-[(3-ethoxy-4-hydroxy-2-nitrophenyl)methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzoic acid?
The IUPAC name of 3-[(4Z)-4-[(3-ethoxy-4-hydroxy-2-nitrophenyl)methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzoic acid (CID 2163849) is 3-[(4Z)-4-[(3-ethoxy-4-hydroxy-2-nitrophenyl)methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzoic acid.
What is the SMILES notation for 3-[(4Z)-4-[(3-ethoxy-4-hydroxy-2-nitrophenyl)methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzoic acid?
The canonical SMILES for 3-[(4Z)-4-[(3-ethoxy-4-hydroxy-2-nitrophenyl)methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzoic acid is C=c1[nH]n(-c2cccc(C(=O)O)c2)c(=O)/c1=C\c1ccc(O)c(OCC)c1[N+](=O)[O-].
What is the InChIKey of 3-[(4Z)-4-[(3-ethoxy-4-hydroxy-2-nitrophenyl)methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzoic acid?
The InChIKey is IDPRVXMCKLLJSY-GDNBJRDFSA-N. The full InChI is InChI=1S/C20H17N3O7/c1-3-30-18-16(24)8-7-12(17(18)23(28)29)10-15-11(2)21-22(19(15)25)14-6-4-5-13(9-14)20(26)27/h4-10,21,24H,2-3H2,1H3,(H,26,27)/b15-10-.
What are the key properties of 3-[(4Z)-4-[(3-ethoxy-4-hydroxy-2-nitrophenyl)methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzoic acid?
3-[(4Z)-4-[(3-ethoxy-4-hydroxy-2-nitrophenyl)methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzoic acid has a molecular weight of 411.37 g/mol, XLogP of 1.12, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4Z)-4-[(3-ethoxy-4-hydroxy-2-nitrophenyl)methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzoic acid is sourced from PubChem (CID 2163849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).