(4Z)-4-[[5-(3-chloro-2-methylphenyl)furan-2-yl]methylidene]-1-phenylpyrazolidine-3,5-dione

C21H15ClN2O3 — CID 1342993

IUPAC(4Z)-4-[[5-(3-chloro-2-methylphenyl)furan-2-yl]methylidene]-1-phenylpyrazolidine-3,5-dione
SMILESCc1c(Cl)cccc1-c1ccc(/C=C2/C(=O)NN(c3ccccc3)C2=O)o1
InChIInChI=1S/C21H15ClN2O3/c1-13-16(8-5-9-18(13)22)19-11-10-15(27-19)12-17-20(25)23-24(21(17)26)14-6-3-2-4-7-14/h2-12H,1H3,(H,23,25)/b17-12-
InChIKeyBAFOYBQEGQIKGA-ATVHPVEESA-N
MW378.82 g/mol
LogP4.37
Rot. Bonds3

About (4Z)-4-[[5-(3-chloro-2-methylphenyl)furan-2-yl]methylidene]-1-phenylpyrazolidine-3,5-dione

(4Z)-4-[[5-(3-chloro-2-methylphenyl)furan-2-yl]methylidene]-1-phenylpyrazolidine-3,5-dione (PubChem CID 1342993) has the molecular formula C21H15ClN2O3 and a molecular weight of 378.82 g/mol. Its IUPAC name is (4Z)-4-[[5-(3-chloro-2-methylphenyl)furan-2-yl]methylidene]-1-phenylpyrazolidine-3,5-dione.

Molecular Properties

Compound Name(4Z)-4-[[5-(3-chloro-2-methylphenyl)furan-2-yl]methylidene]-1-phenylpyrazolidine-3,5-dione
PubChem CID1342993
Molecular FormulaC21H15ClN2O3
Molecular Weight378.82 g/mol
Exact Mass378.08
IUPAC Name(4Z)-4-[[5-(3-chloro-2-methylphenyl)furan-2-yl]methylidene]-1-phenylpyrazolidine-3,5-dione
SMILESCc1c(Cl)cccc1-c1ccc(/C=C2/C(=O)NN(c3ccccc3)C2=O)o1
InChIInChI=1S/C21H15ClN2O3/c1-13-16(8-5-9-18(13)22)19-11-10-15(27-19)12-17-20(25)23-24(21(17)26)14-6-3-2-4-7-14/h2-12H,1H3,(H,23,25)/b17-12-
InChIKeyBAFOYBQEGQIKGA-ATVHPVEESA-N
XLogP4.37
TPSA62.55 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.82
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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'}

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Related Compounds

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
1-(4-fluorophenyl)-4-[(5-phenylfuran-2-yl)methylidene]pyrazolidine-3,5-dione
CID 880464
2-[5-[(E)-[1-(3-bromophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid
CID 1336054
1-(3-chlorophenyl)-4-[[5-(4,5-dimethyl-2-nitrophenyl)furan-2-yl]methylidene]pyrazolidine-3,5-dione
CID 2872205
(4Z)-1-phenyl-4-[(5-pyrrolidin-1-ylfuran-2-yl)methylidene]pyrazolidine-3,5-dione
CID 6368616
2-chloro-5-[5-[(E)-[1-(4-methylphenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid
CID 92898695
ethyl 4-[5-[(E)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]furan-2-yl]benzoate
CID 1016221
4-[[5-(2-hydroxy-5-nitrophenyl)furan-2-yl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 1221911
4-[[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 5146740
3-[5-[[1-(3,4-dichlorophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]furan-2-yl]-4-methylbenzoic acid
CID 71820251

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[[5-(3-chloro-2-methylphenyl)furan-2-yl]methylidene]-1-phenylpyrazolidine-3,5-dione?
The IUPAC name of (4Z)-4-[[5-(3-chloro-2-methylphenyl)furan-2-yl]methylidene]-1-phenylpyrazolidine-3,5-dione (CID 1342993) is (4Z)-4-[[5-(3-chloro-2-methylphenyl)furan-2-yl]methylidene]-1-phenylpyrazolidine-3,5-dione.
What is the SMILES notation for (4Z)-4-[[5-(3-chloro-2-methylphenyl)furan-2-yl]methylidene]-1-phenylpyrazolidine-3,5-dione?
The canonical SMILES for (4Z)-4-[[5-(3-chloro-2-methylphenyl)furan-2-yl]methylidene]-1-phenylpyrazolidine-3,5-dione is Cc1c(Cl)cccc1-c1ccc(/C=C2/C(=O)NN(c3ccccc3)C2=O)o1.
What is the InChIKey of (4Z)-4-[[5-(3-chloro-2-methylphenyl)furan-2-yl]methylidene]-1-phenylpyrazolidine-3,5-dione?
The InChIKey is BAFOYBQEGQIKGA-ATVHPVEESA-N. The full InChI is InChI=1S/C21H15ClN2O3/c1-13-16(8-5-9-18(13)22)19-11-10-15(27-19)12-17-20(25)23-24(21(17)26)14-6-3-2-4-7-14/h2-12H,1H3,(H,23,25)/b17-12-.
What are the key properties of (4Z)-4-[[5-(3-chloro-2-methylphenyl)furan-2-yl]methylidene]-1-phenylpyrazolidine-3,5-dione?
(4Z)-4-[[5-(3-chloro-2-methylphenyl)furan-2-yl]methylidene]-1-phenylpyrazolidine-3,5-dione has a molecular weight of 378.82 g/mol, XLogP of 4.37, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[[5-(3-chloro-2-methylphenyl)furan-2-yl]methylidene]-1-phenylpyrazolidine-3,5-dione is sourced from PubChem (CID 1342993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).