(4Z)-4-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione

C17H13ClN2O4 — CID 877782

IUPAC(4Z)-4-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
SMILESCOc1cc(Cl)cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)c1O
InChIInChI=1S/C17H13ClN2O4/c1-24-14-9-11(18)7-10(15(14)21)8-13-16(22)19-20(17(13)23)12-5-3-2-4-6-12/h2-9,21H,1H3,(H,19,22)/b13-8-
InChIKeyGRRPOXCUAPPXSN-JYRVWZFOSA-N
MW344.75 g/mol
LogP2.52
Rot. Bonds3

About (4Z)-4-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione

(4Z)-4-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione (PubChem CID 877782) has the molecular formula C17H13ClN2O4 and a molecular weight of 344.75 g/mol. Its IUPAC name is (4Z)-4-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione.

Molecular Properties

Compound Name(4Z)-4-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
PubChem CID877782
Molecular FormulaC17H13ClN2O4
Molecular Weight344.75 g/mol
Exact Mass344.06
IUPAC Name(4Z)-4-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
SMILESCOc1cc(Cl)cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)c1O
InChIInChI=1S/C17H13ClN2O4/c1-24-14-9-11(18)7-10(15(14)21)8-13-16(22)19-20(17(13)23)12-5-3-2-4-6-12/h2-9,21H,1H3,(H,19,22)/b13-8-
InChIKeyGRRPOXCUAPPXSN-JYRVWZFOSA-N
XLogP2.52
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.75
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

2-[4-chloro-2-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-methoxyphenoxy]acetonitrile
CID 4560575
(4Z)-4-[(2-methoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 689331
4-[[4-chloro-2-[(E)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-methoxyphenoxy]methyl]benzoic acid
CID 6052468
4-[[5-chloro-3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 3658943
4-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 2853414
4-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 2901610
4-[[5-chloro-2-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 3469074
2-[4-chloro-2-[(E)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-methoxyphenoxy]-N-(4-fluorophenyl)acetamide
CID 6082185
(4E)-4-[(2,3-dimethoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 686465
(4Z)-4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-1-(3-chlorophenyl)pyrazolidine-3,5-dione
CID 1108981
(4Z)-1-phenyl-4-[(3,4,5-trimethoxyphenyl)methylidene]pyrazolidine-3,5-dione
CID 1207373
4-[(3-bromo-5-chloro-2-propan-2-yloxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 3521081

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione?
The IUPAC name of (4Z)-4-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione (CID 877782) is (4Z)-4-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione.
What is the SMILES notation for (4Z)-4-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione?
The canonical SMILES for (4Z)-4-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione is COc1cc(Cl)cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)c1O.
What is the InChIKey of (4Z)-4-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione?
The InChIKey is GRRPOXCUAPPXSN-JYRVWZFOSA-N. The full InChI is InChI=1S/C17H13ClN2O4/c1-24-14-9-11(18)7-10(15(14)21)8-13-16(22)19-20(17(13)23)12-5-3-2-4-6-12/h2-9,21H,1H3,(H,19,22)/b13-8-.
What are the key properties of (4Z)-4-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione?
(4Z)-4-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione has a molecular weight of 344.75 g/mol, XLogP of 2.52, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione is sourced from PubChem (CID 877782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).