(4Z)-5-methylidene-4-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]-2-phenylpyrazolidin-3-one

C22H17N3O4 — CID 2264088

IUPAC(4Z)-5-methylidene-4-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]-2-phenylpyrazolidin-3-one
SMILESC=c1[nH]n(-c2ccccc2)c(=O)/c1=C\c1ccc(-c2ccc(C)cc2[N+](=O)[O-])o1
InChIInChI=1S/C22H17N3O4/c1-14-8-10-18(20(12-14)25(27)28)21-11-9-17(29-21)13-19-15(2)23-24(22(19)26)16-6-4-3-5-7-16/h3-13,23H,2H2,1H3/b19-13-
InChIKeyFTAQIOAELDEFBN-UYRXBGFRSA-N
MW387.40 g/mol
LogP2.88
Rot. Bonds4

About (4Z)-5-methylidene-4-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]-2-phenylpyrazolidin-3-one

(4Z)-5-methylidene-4-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]-2-phenylpyrazolidin-3-one (PubChem CID 2264088) has the molecular formula C22H17N3O4 and a molecular weight of 387.40 g/mol. Its IUPAC name is (4Z)-5-methylidene-4-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]-2-phenylpyrazolidin-3-one.

Molecular Properties

Compound Name(4Z)-5-methylidene-4-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]-2-phenylpyrazolidin-3-one
PubChem CID2264088
Molecular FormulaC22H17N3O4
Molecular Weight387.40 g/mol
Exact Mass387.12
IUPAC Name(4Z)-5-methylidene-4-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]-2-phenylpyrazolidin-3-one
SMILESC=c1[nH]n(-c2ccccc2)c(=O)/c1=C\c1ccc(-c2ccc(C)cc2[N+](=O)[O-])o1
InChIInChI=1S/C22H17N3O4/c1-14-8-10-18(20(12-14)25(27)28)21-11-9-17(29-21)13-19-15(2)23-24(22(19)26)16-6-4-3-5-7-16/h3-13,23H,2H2,1H3/b19-13-
InChIKeyFTAQIOAELDEFBN-UYRXBGFRSA-N
XLogP2.88
TPSA94.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.40
LogP ≤ 52.88
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-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-5-methylidene-2-phenylpyrazolidin-3-one
CID 91256367
5-methylidene-4-[(5-nitrofuran-2-yl)methylidene]-2-phenylpyrazolidin-3-one
CID 53452933
1,3-dimethyl-5-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 21208962
4-[(4Z)-4-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzenesulfonamide
CID 2264959
(E)-1-[5-(4-methyl-2-nitrophenyl)furan-2-yl]-N-[(E)-[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylideneamino]methanimine
CID 50884135
2-[(5E)-5-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-phenylacetamide
CID 124664843
4-[3-methylidene-4-[(5-nitrofuran-2-yl)methylidene]-5-oxopyrazolidin-1-yl]benzoic acid
CID 4651135
(NZ)-N-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]hydroxylamine
CID 28875195
2-(4-methyl-2-nitrophenyl)-5-[(E)-2-nitroethenyl]furan
CID 124662764
(2E,6E)-4-methyl-2,6-bis[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]cyclohexan-1-one
CID 6199167
(5Z)-3-(3-chlorophenyl)-5-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126210075
(4E)-4-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 46254816

Frequently Asked Questions

What is the IUPAC name of (4Z)-5-methylidene-4-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]-2-phenylpyrazolidin-3-one?
The IUPAC name of (4Z)-5-methylidene-4-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]-2-phenylpyrazolidin-3-one (CID 2264088) is (4Z)-5-methylidene-4-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]-2-phenylpyrazolidin-3-one.
What is the SMILES notation for (4Z)-5-methylidene-4-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]-2-phenylpyrazolidin-3-one?
The canonical SMILES for (4Z)-5-methylidene-4-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]-2-phenylpyrazolidin-3-one is C=c1[nH]n(-c2ccccc2)c(=O)/c1=C\c1ccc(-c2ccc(C)cc2[N+](=O)[O-])o1.
What is the InChIKey of (4Z)-5-methylidene-4-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]-2-phenylpyrazolidin-3-one?
The InChIKey is FTAQIOAELDEFBN-UYRXBGFRSA-N. The full InChI is InChI=1S/C22H17N3O4/c1-14-8-10-18(20(12-14)25(27)28)21-11-9-17(29-21)13-19-15(2)23-24(22(19)26)16-6-4-3-5-7-16/h3-13,23H,2H2,1H3/b19-13-.
What are the key properties of (4Z)-5-methylidene-4-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]-2-phenylpyrazolidin-3-one?
(4Z)-5-methylidene-4-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]-2-phenylpyrazolidin-3-one has a molecular weight of 387.40 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-5-methylidene-4-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]-2-phenylpyrazolidin-3-one is sourced from PubChem (CID 2264088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).