5-methylidene-4-[(5-nitrofuran-2-yl)methylidene]-2-phenylpyrazolidin-3-one

C15H11N3O4 — CID 53452933

IUPAC5-methylidene-4-[(5-nitrofuran-2-yl)methylidene]-2-phenylpyrazolidin-3-one
SMILESC=c1[nH]n(-c2ccccc2)c(=O)c1=Cc1ccc([N+](=O)[O-])o1
InChIInChI=1S/C15H11N3O4/c1-10-13(9-12-7-8-14(22-12)18(20)21)15(19)17(16-10)11-5-3-2-4-6-11/h2-9,16H,1H2
InChIKeyVZRWIGIIEVFSNH-UHFFFAOYSA-N
MW297.27 g/mol
LogP0.91
Rot. Bonds3

About 5-methylidene-4-[(5-nitrofuran-2-yl)methylidene]-2-phenylpyrazolidin-3-one

5-methylidene-4-[(5-nitrofuran-2-yl)methylidene]-2-phenylpyrazolidin-3-one (PubChem CID 53452933) has the molecular formula C15H11N3O4 and a molecular weight of 297.27 g/mol. Its IUPAC name is 5-methylidene-4-[(5-nitrofuran-2-yl)methylidene]-2-phenylpyrazolidin-3-one.

Molecular Properties

Compound Name5-methylidene-4-[(5-nitrofuran-2-yl)methylidene]-2-phenylpyrazolidin-3-one
PubChem CID53452933
Molecular FormulaC15H11N3O4
Molecular Weight297.27 g/mol
Exact Mass297.07
IUPAC Name5-methylidene-4-[(5-nitrofuran-2-yl)methylidene]-2-phenylpyrazolidin-3-one
SMILESC=c1[nH]n(-c2ccccc2)c(=O)c1=Cc1ccc([N+](=O)[O-])o1
InChIInChI=1S/C15H11N3O4/c1-10-13(9-12-7-8-14(22-12)18(20)21)15(19)17(16-10)11-5-3-2-4-6-11/h2-9,16H,1H2
InChIKeyVZRWIGIIEVFSNH-UHFFFAOYSA-N
XLogP0.91
TPSA94.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.27
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

4-[3-methylidene-4-[(5-nitrofuran-2-yl)methylidene]-5-oxopyrazolidin-1-yl]benzoic acid
CID 4651135
(4Z)-5-methylidene-4-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]-2-phenylpyrazolidin-3-one
CID 2264088
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
2-[2-[(Z)-(3-methylidene-5-oxo-1-phenylpyrazolidin-4-ylidene)methyl]phenyl]acetate
CID 2341150
2-(3,4-dimethylphenyl)-5-methylidene-4-[(4-nitrophenyl)methylidene]pyrazolidin-3-one
CID 3325750
4-[(4Z)-4-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzoate
CID 2178846
(4Z)-4-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]-1-phenylpyrazolidine-3,5-dione
CID 56697691
(4E)-4-[(1-ethylindol-3-yl)methylidene]-5-methylidene-2-phenylpyrazolidin-3-one
CID 2310378
4-[(E)-[1-(4-chlorophenyl)-3-methylidene-5-oxopyrazolidin-4-ylidene]methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 2253509
1,5-dimethyl-4-[(5-nitrofuran-2-yl)methylideneamino]-2-phenylpyrazol-3-one
CID 629801
4-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-5-methylidene-2-phenylpyrazolidin-3-one
CID 91505289

Frequently Asked Questions

What is the IUPAC name of 5-methylidene-4-[(5-nitrofuran-2-yl)methylidene]-2-phenylpyrazolidin-3-one?
The IUPAC name of 5-methylidene-4-[(5-nitrofuran-2-yl)methylidene]-2-phenylpyrazolidin-3-one (CID 53452933) is 5-methylidene-4-[(5-nitrofuran-2-yl)methylidene]-2-phenylpyrazolidin-3-one.
What is the SMILES notation for 5-methylidene-4-[(5-nitrofuran-2-yl)methylidene]-2-phenylpyrazolidin-3-one?
The canonical SMILES for 5-methylidene-4-[(5-nitrofuran-2-yl)methylidene]-2-phenylpyrazolidin-3-one is C=c1[nH]n(-c2ccccc2)c(=O)c1=Cc1ccc([N+](=O)[O-])o1.
What is the InChIKey of 5-methylidene-4-[(5-nitrofuran-2-yl)methylidene]-2-phenylpyrazolidin-3-one?
The InChIKey is VZRWIGIIEVFSNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3O4/c1-10-13(9-12-7-8-14(22-12)18(20)21)15(19)17(16-10)11-5-3-2-4-6-11/h2-9,16H,1H2.
What are the key properties of 5-methylidene-4-[(5-nitrofuran-2-yl)methylidene]-2-phenylpyrazolidin-3-one?
5-methylidene-4-[(5-nitrofuran-2-yl)methylidene]-2-phenylpyrazolidin-3-one has a molecular weight of 297.27 g/mol, XLogP of 0.91, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylidene-4-[(5-nitrofuran-2-yl)methylidene]-2-phenylpyrazolidin-3-one is sourced from PubChem (CID 53452933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).