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

C20H17N3O7 — CID 2265081

IUPAC3-[(4Z)-4-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzoic acid
SMILESC=c1[nH]n(-c2cccc(C(=O)O)c2)c(=O)/c1=C\c1cc(OC)c(OC)cc1[N+](=O)[O-]
InChIInChI=1S/C20H17N3O7/c1-11-15(8-13-9-17(29-2)18(30-3)10-16(13)23(27)28)19(24)22(21-11)14-6-4-5-12(7-14)20(25)26/h4-10,21H,1H2,2-3H3,(H,25,26)/b15-8-
InChIKeyIAGBKPGRYKPKDP-NVNXTCNLSA-N
MW411.37 g/mol
LogP1.03
Rot. Bonds6

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

3-[(4Z)-4-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzoic acid (PubChem CID 2265081) has the molecular formula C20H17N3O7 and a molecular weight of 411.37 g/mol. Its IUPAC name is 3-[(4Z)-4-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[(4Z)-4-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzoic acid
PubChem CID2265081
Molecular FormulaC20H17N3O7
Molecular Weight411.37 g/mol
Exact Mass411.11
IUPAC Name3-[(4Z)-4-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzoic acid
SMILESC=c1[nH]n(-c2cccc(C(=O)O)c2)c(=O)/c1=C\c1cc(OC)c(OC)cc1[N+](=O)[O-]
InChIInChI=1S/C20H17N3O7/c1-11-15(8-13-9-17(29-2)18(30-3)10-16(13)23(27)28)19(24)22(21-11)14-6-4-5-12(7-14)20(25)26/h4-10,21H,1H2,2-3H3,(H,25,26)/b15-8-
InChIKeyIAGBKPGRYKPKDP-NVNXTCNLSA-N
XLogP1.03
TPSA136.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.37
LogP ≤ 51.03
H-Bond Donors ≤ 52
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-[4-[(4-methoxyphenyl)methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzoic acid
CID 3531655
3-[(4Z)-4-[(3-ethoxy-4-hydroxy-2-nitrophenyl)methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzoic acid
CID 2163849
4-[(4Z)-4-[(4-methoxy-3-nitrophenyl)methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzoate
CID 2173818
3-[(4E)-4-[(4-butoxy-3-methoxyphenyl)methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzoate
CID 2165681
[2-methoxy-4-[(Z)-(3-methylidene-5-oxo-1-phenylpyrazolidin-4-ylidene)methyl]phenyl] 2-nitrobenzenesulfonate
CID 2272447
(4Z)-4-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-5-methylidene-2-phenylpyrazolidin-3-one
CID 2164972
(4E)-2-(3-bromophenyl)-4-[(3,4-dimethoxyphenyl)methylidene]-5-methylidenepyrazolidin-3-one
CID 2058463
2-methoxy-5-[(Z)-(3-methylidene-5-oxo-1-phenylpyrazolidin-4-ylidene)methyl]benzoate
CID 2180854
5-[4-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]-2-chlorobenzoate
CID 5059059
3-[[3-methylidene-1-(4-methylphenyl)-5-oxopyrazolidin-4-ylidene]methylamino]benzoic acid
CID 4621387
4-[4-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 1371947
4-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-5-methylidene-2-phenylpyrazolidin-3-one
CID 91256367

Frequently Asked Questions

What is the IUPAC name of 3-[(4Z)-4-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzoic acid?
The IUPAC name of 3-[(4Z)-4-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzoic acid (CID 2265081) is 3-[(4Z)-4-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzoic acid.
What is the SMILES notation for 3-[(4Z)-4-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzoic acid?
The canonical SMILES for 3-[(4Z)-4-[(4,5-dimethoxy-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\c1cc(OC)c(OC)cc1[N+](=O)[O-].
What is the InChIKey of 3-[(4Z)-4-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzoic acid?
The InChIKey is IAGBKPGRYKPKDP-NVNXTCNLSA-N. The full InChI is InChI=1S/C20H17N3O7/c1-11-15(8-13-9-17(29-2)18(30-3)10-16(13)23(27)28)19(24)22(21-11)14-6-4-5-12(7-14)20(25)26/h4-10,21H,1H2,2-3H3,(H,25,26)/b15-8-.
What are the key properties of 3-[(4Z)-4-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzoic acid?
3-[(4Z)-4-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzoic acid has a molecular weight of 411.37 g/mol, XLogP of 1.03, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4Z)-4-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzoic acid is sourced from PubChem (CID 2265081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).