4-[(4Z)-4-[(4-methoxy-3-nitrophenyl)methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzoate

C19H14N3O6- — CID 2173818

IUPAC4-[(4Z)-4-[(4-methoxy-3-nitrophenyl)methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzoate
SMILESC=c1[nH]n(-c2ccc(C(=O)[O-])cc2)c(=O)/c1=C\c1ccc(OC)c([N+](=O)[O-])c1
InChIInChI=1S/C19H15N3O6/c1-11-15(9-12-3-8-17(28-2)16(10-12)22(26)27)18(23)21(20-11)14-6-4-13(5-7-14)19(24)25/h3-10,20H,1H2,2H3,(H,24,25)/p-1/b15-9-
InChIKeyZEVOFLAACLGGBD-DHDCSXOGSA-M
MW380.34 g/mol
LogP-0.31
Rot. Bonds5

About 4-[(4Z)-4-[(4-methoxy-3-nitrophenyl)methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzoate

4-[(4Z)-4-[(4-methoxy-3-nitrophenyl)methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzoate (PubChem CID 2173818) has the molecular formula C19H14N3O6- and a molecular weight of 380.34 g/mol. Its IUPAC name is 4-[(4Z)-4-[(4-methoxy-3-nitrophenyl)methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzoate.

Molecular Properties

Compound Name4-[(4Z)-4-[(4-methoxy-3-nitrophenyl)methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzoate
PubChem CID2173818
Molecular FormulaC19H14N3O6-
Molecular Weight380.34 g/mol
Exact Mass380.09
IUPAC Name4-[(4Z)-4-[(4-methoxy-3-nitrophenyl)methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzoate
SMILESC=c1[nH]n(-c2ccc(C(=O)[O-])cc2)c(=O)/c1=C\c1ccc(OC)c([N+](=O)[O-])c1
InChIInChI=1S/C19H15N3O6/c1-11-15(9-12-3-8-17(28-2)16(10-12)22(26)27)18(23)21(20-11)14-6-4-13(5-7-14)19(24)25/h3-10,20H,1H2,2H3,(H,24,25)/p-1/b15-9-
InChIKeyZEVOFLAACLGGBD-DHDCSXOGSA-M
XLogP-0.31
TPSA130.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.34
LogP ≤ 5-0.31
H-Bond Donors ≤ 51
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

[2-methoxy-4-[(Z)-(3-methylidene-5-oxo-1-phenylpyrazolidin-4-ylidene)methyl]phenyl] 2-nitrobenzenesulfonate
CID 2272447
3-[(4Z)-4-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzoic acid
CID 2265081
3-[(4E)-4-[(4-butoxy-3-methoxyphenyl)methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzoate
CID 2165681
4-[(4E)-4-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzoic acid
CID 2273161
2-(3,4-dimethylphenyl)-5-methylidene-4-[(4-nitrophenyl)methylidene]pyrazolidin-3-one
CID 3325750
[4-[(Z)-[1-(3,4-dichlorophenyl)-3-methylidene-5-oxopyrazolidin-4-ylidene]methyl]-2-methoxyphenyl] acetate
CID 2255763
(4E)-2-(3-bromophenyl)-4-[(3,4-dimethoxyphenyl)methylidene]-5-methylidenepyrazolidin-3-one
CID 2058463
4-[(4E)-3-methylidene-5-oxo-4-[(3,4,5-trimethoxyphenyl)methylidene]pyrazolidin-1-yl]benzenesulfonate
CID 2295756
4-[(4E)-4-(1,3-benzodioxol-5-ylmethylidene)-3-methylidene-5-oxopyrazolidin-1-yl]benzoic acid
CID 2173454
4-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-5-methylidene-2-phenylpyrazolidin-3-one
CID 91256367
1,2-bis(4-methoxy-3-nitrophenyl)ethane-1,2-dione
CID 3126152
(4Z)-1-(4-bromophenyl)-4-[(4-methoxy-3-nitrophenyl)methylidene]pyrazolidine-3,5-dione
CID 1368227

Frequently Asked Questions

What is the IUPAC name of 4-[(4Z)-4-[(4-methoxy-3-nitrophenyl)methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzoate?
The IUPAC name of 4-[(4Z)-4-[(4-methoxy-3-nitrophenyl)methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzoate (CID 2173818) is 4-[(4Z)-4-[(4-methoxy-3-nitrophenyl)methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzoate.
What is the SMILES notation for 4-[(4Z)-4-[(4-methoxy-3-nitrophenyl)methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzoate?
The canonical SMILES for 4-[(4Z)-4-[(4-methoxy-3-nitrophenyl)methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzoate is C=c1[nH]n(-c2ccc(C(=O)[O-])cc2)c(=O)/c1=C\c1ccc(OC)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[(4Z)-4-[(4-methoxy-3-nitrophenyl)methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzoate?
The InChIKey is ZEVOFLAACLGGBD-DHDCSXOGSA-M. The full InChI is InChI=1S/C19H15N3O6/c1-11-15(9-12-3-8-17(28-2)16(10-12)22(26)27)18(23)21(20-11)14-6-4-13(5-7-14)19(24)25/h3-10,20H,1H2,2H3,(H,24,25)/p-1/b15-9-.
What are the key properties of 4-[(4Z)-4-[(4-methoxy-3-nitrophenyl)methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzoate?
4-[(4Z)-4-[(4-methoxy-3-nitrophenyl)methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzoate has a molecular weight of 380.34 g/mol, XLogP of -0.31, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4Z)-4-[(4-methoxy-3-nitrophenyl)methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzoate is sourced from PubChem (CID 2173818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).