4-[3-methylidene-4-[(5-nitrofuran-2-yl)methylidene]-5-oxopyrazolidin-1-yl]benzoic acid

C16H11N3O6 — CID 4651135

IUPAC4-[3-methylidene-4-[(5-nitrofuran-2-yl)methylidene]-5-oxopyrazolidin-1-yl]benzoic acid
SMILESC=c1[nH]n(-c2ccc(C(=O)O)cc2)c(=O)c1=Cc1ccc([N+](=O)[O-])o1
InChIInChI=1S/C16H11N3O6/c1-9-13(8-12-6-7-14(25-12)19(23)24)15(20)18(17-9)11-4-2-10(3-5-11)16(21)22/h2-8,17H,1H2,(H,21,22)
InChIKeyVYFZFWRJPQEYTM-UHFFFAOYSA-N
MW341.28 g/mol
LogP0.60
Rot. Bonds4

About 4-[3-methylidene-4-[(5-nitrofuran-2-yl)methylidene]-5-oxopyrazolidin-1-yl]benzoic acid

4-[3-methylidene-4-[(5-nitrofuran-2-yl)methylidene]-5-oxopyrazolidin-1-yl]benzoic acid (PubChem CID 4651135) has the molecular formula C16H11N3O6 and a molecular weight of 341.28 g/mol. Its IUPAC name is 4-[3-methylidene-4-[(5-nitrofuran-2-yl)methylidene]-5-oxopyrazolidin-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[3-methylidene-4-[(5-nitrofuran-2-yl)methylidene]-5-oxopyrazolidin-1-yl]benzoic acid
PubChem CID4651135
Molecular FormulaC16H11N3O6
Molecular Weight341.28 g/mol
Exact Mass341.06
IUPAC Name4-[3-methylidene-4-[(5-nitrofuran-2-yl)methylidene]-5-oxopyrazolidin-1-yl]benzoic acid
SMILESC=c1[nH]n(-c2ccc(C(=O)O)cc2)c(=O)c1=Cc1ccc([N+](=O)[O-])o1
InChIInChI=1S/C16H11N3O6/c1-9-13(8-12-6-7-14(25-12)19(23)24)15(20)18(17-9)11-4-2-10(3-5-11)16(21)22/h2-8,17H,1H2,(H,21,22)
InChIKeyVYFZFWRJPQEYTM-UHFFFAOYSA-N
XLogP0.60
TPSA131.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.28
LogP ≤ 50.60
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

5-methylidene-4-[(5-nitrofuran-2-yl)methylidene]-2-phenylpyrazolidin-3-one
CID 53452933
4-[(4E)-4-(1,3-benzodioxol-5-ylmethylidene)-3-methylidene-5-oxopyrazolidin-1-yl]benzoic acid
CID 2173454
4-[(4Z)-4-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzoate
CID 2178846
(4Z)-5-methylidene-4-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]-2-phenylpyrazolidin-3-one
CID 2264088
4-[(E)-2-(5-nitrofuran-2-yl)ethenyl]benzoic acid
CID 6440938
4-[4-[[5-(diethylamino)thiophen-2-yl]methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzoic acid
CID 91333823
4-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-5-methylidene-2-phenylpyrazolidin-3-one
CID 91256367
4-[(4Z)-4-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzenesulfonamide
CID 2264959
4-[(4Z)-4-[(4-methoxy-3-nitrophenyl)methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzoate
CID 2173818
4-[(4E)-4-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzoic acid
CID 2273161
4-[(4E)-4-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzoic acid
CID 2294240
4-[(4Z)-3-methylidene-5-oxo-4-[[3-(thiophene-2-carbonyloxy)phenyl]methylidene]pyrazolidin-1-yl]benzoic acid
CID 2285293

Frequently Asked Questions

What is the IUPAC name of 4-[3-methylidene-4-[(5-nitrofuran-2-yl)methylidene]-5-oxopyrazolidin-1-yl]benzoic acid?
The IUPAC name of 4-[3-methylidene-4-[(5-nitrofuran-2-yl)methylidene]-5-oxopyrazolidin-1-yl]benzoic acid (CID 4651135) is 4-[3-methylidene-4-[(5-nitrofuran-2-yl)methylidene]-5-oxopyrazolidin-1-yl]benzoic acid.
What is the SMILES notation for 4-[3-methylidene-4-[(5-nitrofuran-2-yl)methylidene]-5-oxopyrazolidin-1-yl]benzoic acid?
The canonical SMILES for 4-[3-methylidene-4-[(5-nitrofuran-2-yl)methylidene]-5-oxopyrazolidin-1-yl]benzoic acid is C=c1[nH]n(-c2ccc(C(=O)O)cc2)c(=O)c1=Cc1ccc([N+](=O)[O-])o1.
What is the InChIKey of 4-[3-methylidene-4-[(5-nitrofuran-2-yl)methylidene]-5-oxopyrazolidin-1-yl]benzoic acid?
The InChIKey is VYFZFWRJPQEYTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N3O6/c1-9-13(8-12-6-7-14(25-12)19(23)24)15(20)18(17-9)11-4-2-10(3-5-11)16(21)22/h2-8,17H,1H2,(H,21,22).
What are the key properties of 4-[3-methylidene-4-[(5-nitrofuran-2-yl)methylidene]-5-oxopyrazolidin-1-yl]benzoic acid?
4-[3-methylidene-4-[(5-nitrofuran-2-yl)methylidene]-5-oxopyrazolidin-1-yl]benzoic acid has a molecular weight of 341.28 g/mol, XLogP of 0.60, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-methylidene-4-[(5-nitrofuran-2-yl)methylidene]-5-oxopyrazolidin-1-yl]benzoic acid is sourced from PubChem (CID 4651135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).