1-(3-chlorophenyl)-4-[[5-(4,5-dimethyl-2-nitrophenyl)furan-2-yl]methylidene]pyrazolidine-3,5-dione

C22H16ClN3O5 — CID 2872205

IUPAC1-(3-chlorophenyl)-4-[[5-(4,5-dimethyl-2-nitrophenyl)furan-2-yl]methylidene]pyrazolidine-3,5-dione
SMILESCc1cc(-c2ccc(C=C3C(=O)NN(c4cccc(Cl)c4)C3=O)o2)c([N+](=O)[O-])cc1C
InChIInChI=1S/C22H16ClN3O5/c1-12-8-17(19(26(29)30)9-13(12)2)20-7-6-16(31-20)11-18-21(27)24-25(22(18)28)15-5-3-4-14(23)10-15/h3-11H,1-2H3,(H,24,27)
InChIKeyOOPIEWKXPZBABX-UHFFFAOYSA-N
MW437.84 g/mol
LogP4.59
Rot. Bonds4

About 1-(3-chlorophenyl)-4-[[5-(4,5-dimethyl-2-nitrophenyl)furan-2-yl]methylidene]pyrazolidine-3,5-dione

1-(3-chlorophenyl)-4-[[5-(4,5-dimethyl-2-nitrophenyl)furan-2-yl]methylidene]pyrazolidine-3,5-dione (PubChem CID 2872205) has the molecular formula C22H16ClN3O5 and a molecular weight of 437.84 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-4-[[5-(4,5-dimethyl-2-nitrophenyl)furan-2-yl]methylidene]pyrazolidine-3,5-dione.

Molecular Properties

Compound Name1-(3-chlorophenyl)-4-[[5-(4,5-dimethyl-2-nitrophenyl)furan-2-yl]methylidene]pyrazolidine-3,5-dione
PubChem CID2872205
Molecular FormulaC22H16ClN3O5
Molecular Weight437.84 g/mol
Exact Mass437.08
IUPAC Name1-(3-chlorophenyl)-4-[[5-(4,5-dimethyl-2-nitrophenyl)furan-2-yl]methylidene]pyrazolidine-3,5-dione
SMILESCc1cc(-c2ccc(C=C3C(=O)NN(c4cccc(Cl)c4)C3=O)o2)c([N+](=O)[O-])cc1C
InChIInChI=1S/C22H16ClN3O5/c1-12-8-17(19(26(29)30)9-13(12)2)20-7-6-16(31-20)11-18-21(27)24-25(22(18)28)15-5-3-4-14(23)10-15/h3-11H,1-2H3,(H,24,27)
InChIKeyOOPIEWKXPZBABX-UHFFFAOYSA-N
XLogP4.59
TPSA105.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.84
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_D(46)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'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-methyl-3-nitrophenyl)furan-2-yl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 5146740
(4Z)-1-(3,4-dichlorophenyl)-4-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]pyrazolidine-3,5-dione
CID 1361974
4-[[5-(4-bromophenyl)furan-2-yl]methylidene]-1-(3-chlorophenyl)pyrazolidine-3,5-dione
CID 1371910
(4Z)-4-[[5-(4,5-dimethyl-2-nitrophenyl)furan-2-yl]methylidene]-3-methyl-1H-pyrazol-5-one
CID 50883636
(4Z)-4-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-1-(4-methylphenyl)pyrazolidine-3,5-dione
CID 2264914
(4Z)-4-[[5-(3-chloro-2-methylphenyl)furan-2-yl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 1342993
ethyl 4-[5-[[1-(3-chlorophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]furan-2-yl]benzoate
CID 1356210
4-[[5-(2-hydroxy-5-nitrophenyl)furan-2-yl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 1221911
(4Z)-1-(3-bromophenyl)-4-[[5-(3-nitrophenyl)furan-2-yl]methylidene]pyrazolidine-3,5-dione
CID 1317985
4-[[5-(4-chloro-2,5-dimethoxyphenyl)furan-2-yl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 3634766
(4Z)-4-[[5-(4-chloro-2,5-dimethoxyphenyl)furan-2-yl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 1227227
2-[5-[(E)-[1-(3-chloro-4-methylphenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid
CID 73253725

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-4-[[5-(4,5-dimethyl-2-nitrophenyl)furan-2-yl]methylidene]pyrazolidine-3,5-dione?
The IUPAC name of 1-(3-chlorophenyl)-4-[[5-(4,5-dimethyl-2-nitrophenyl)furan-2-yl]methylidene]pyrazolidine-3,5-dione (CID 2872205) is 1-(3-chlorophenyl)-4-[[5-(4,5-dimethyl-2-nitrophenyl)furan-2-yl]methylidene]pyrazolidine-3,5-dione.
What is the SMILES notation for 1-(3-chlorophenyl)-4-[[5-(4,5-dimethyl-2-nitrophenyl)furan-2-yl]methylidene]pyrazolidine-3,5-dione?
The canonical SMILES for 1-(3-chlorophenyl)-4-[[5-(4,5-dimethyl-2-nitrophenyl)furan-2-yl]methylidene]pyrazolidine-3,5-dione is Cc1cc(-c2ccc(C=C3C(=O)NN(c4cccc(Cl)c4)C3=O)o2)c([N+](=O)[O-])cc1C.
What is the InChIKey of 1-(3-chlorophenyl)-4-[[5-(4,5-dimethyl-2-nitrophenyl)furan-2-yl]methylidene]pyrazolidine-3,5-dione?
The InChIKey is OOPIEWKXPZBABX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClN3O5/c1-12-8-17(19(26(29)30)9-13(12)2)20-7-6-16(31-20)11-18-21(27)24-25(22(18)28)15-5-3-4-14(23)10-15/h3-11H,1-2H3,(H,24,27).
What are the key properties of 1-(3-chlorophenyl)-4-[[5-(4,5-dimethyl-2-nitrophenyl)furan-2-yl]methylidene]pyrazolidine-3,5-dione?
1-(3-chlorophenyl)-4-[[5-(4,5-dimethyl-2-nitrophenyl)furan-2-yl]methylidene]pyrazolidine-3,5-dione has a molecular weight of 437.84 g/mol, XLogP of 4.59, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-4-[[5-(4,5-dimethyl-2-nitrophenyl)furan-2-yl]methylidene]pyrazolidine-3,5-dione is sourced from PubChem (CID 2872205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).