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

C22H17N3O5 — CID 91256367

IUPAC4-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-5-methylidene-2-phenylpyrazolidin-3-one
SMILESC=c1[nH]n(-c2ccccc2)c(=O)c1=Cc1ccc(-c2ccc(OC)cc2[N+](=O)[O-])o1
InChIInChI=1S/C22H17N3O5/c1-14-19(22(26)24(23-14)15-6-4-3-5-7-15)12-17-9-11-21(30-17)18-10-8-16(29-2)13-20(18)25(27)28/h3-13,23H,1H2,2H3
InChIKeyOXHMAZOHFUEOIL-UHFFFAOYSA-N
MW403.39 g/mol
LogP2.58
Rot. Bonds5

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

4-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-5-methylidene-2-phenylpyrazolidin-3-one (PubChem CID 91256367) has the molecular formula C22H17N3O5 and a molecular weight of 403.39 g/mol. Its IUPAC name is 4-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-5-methylidene-2-phenylpyrazolidin-3-one.

Molecular Properties

Compound Name4-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-5-methylidene-2-phenylpyrazolidin-3-one
PubChem CID91256367
Molecular FormulaC22H17N3O5
Molecular Weight403.39 g/mol
Exact Mass403.12
IUPAC Name4-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-5-methylidene-2-phenylpyrazolidin-3-one
SMILESC=c1[nH]n(-c2ccccc2)c(=O)c1=Cc1ccc(-c2ccc(OC)cc2[N+](=O)[O-])o1
InChIInChI=1S/C22H17N3O5/c1-14-19(22(26)24(23-14)15-6-4-3-5-7-15)12-17-9-11-21(30-17)18-10-8-16(29-2)13-20(18)25(27)28/h3-13,23H,1H2,2H3
InChIKeyOXHMAZOHFUEOIL-UHFFFAOYSA-N
XLogP2.58
TPSA103.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.39
LogP ≤ 52.58
H-Bond Donors ≤ 51
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

(4Z)-5-methylidene-4-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]-2-phenylpyrazolidin-3-one
CID 2264088
5-methylidene-4-[(5-nitrofuran-2-yl)methylidene]-2-phenylpyrazolidin-3-one
CID 53452933
(4E)-4-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 46254816
(4E)-4-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-2,5-diphenylpyrazol-3-one
CID 20833705
(4Z)-4-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-2-phenyl-5-(trifluoromethyl)pyrazol-3-one
CID 1325019
(5E)-5-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one
CID 56691613
(5Z)-3-(3-chlorophenyl)-5-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126363589
8-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-6,10-dioxaspiro[4.5]decane-7,9-dione
CID 19656171
2-(4-methoxy-2-nitrophenyl)-5-[(E)-2-nitroethenyl]furan
CID 40567403
3-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]prop-2-enoic acid
CID 53395882
(5E)-1-(4-chlorophenyl)-5-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 1362929
(5Z)-5-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1359205

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-5-methylidene-2-phenylpyrazolidin-3-one?
The IUPAC name of 4-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-5-methylidene-2-phenylpyrazolidin-3-one (CID 91256367) is 4-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-5-methylidene-2-phenylpyrazolidin-3-one.
What is the SMILES notation for 4-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-5-methylidene-2-phenylpyrazolidin-3-one?
The canonical SMILES for 4-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-5-methylidene-2-phenylpyrazolidin-3-one is C=c1[nH]n(-c2ccccc2)c(=O)c1=Cc1ccc(-c2ccc(OC)cc2[N+](=O)[O-])o1.
What is the InChIKey of 4-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-5-methylidene-2-phenylpyrazolidin-3-one?
The InChIKey is OXHMAZOHFUEOIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O5/c1-14-19(22(26)24(23-14)15-6-4-3-5-7-15)12-17-9-11-21(30-17)18-10-8-16(29-2)13-20(18)25(27)28/h3-13,23H,1H2,2H3.
What are the key properties of 4-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-5-methylidene-2-phenylpyrazolidin-3-one?
4-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-5-methylidene-2-phenylpyrazolidin-3-one has a molecular weight of 403.39 g/mol, XLogP of 2.58, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-5-methylidene-2-phenylpyrazolidin-3-one is sourced from PubChem (CID 91256367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).