(4E)-1-(3,4-dichlorophenyl)-4-[(4-hydroxyphenyl)methylidene]pyrazolidine-3,5-dione

C16H10Cl2N2O3 — CID 726514

IUPAC(4E)-1-(3,4-dichlorophenyl)-4-[(4-hydroxyphenyl)methylidene]pyrazolidine-3,5-dione
SMILESO=C1NN(c2ccc(Cl)c(Cl)c2)C(=O)/C1=C/c1ccc(O)cc1
InChIInChI=1S/C16H10Cl2N2O3/c17-13-6-3-10(8-14(13)18)20-16(23)12(15(22)19-20)7-9-1-4-11(21)5-2-9/h1-8,21H,(H,19,22)/b12-7+
InChIKeyQUQSYBLTTCLMLB-KPKJPENVSA-N
MW349.17 g/mol
LogP3.16
Rot. Bonds2

About (4E)-1-(3,4-dichlorophenyl)-4-[(4-hydroxyphenyl)methylidene]pyrazolidine-3,5-dione

(4E)-1-(3,4-dichlorophenyl)-4-[(4-hydroxyphenyl)methylidene]pyrazolidine-3,5-dione (PubChem CID 726514) has the molecular formula C16H10Cl2N2O3 and a molecular weight of 349.17 g/mol. Its IUPAC name is (4E)-1-(3,4-dichlorophenyl)-4-[(4-hydroxyphenyl)methylidene]pyrazolidine-3,5-dione.

Molecular Properties

Compound Name(4E)-1-(3,4-dichlorophenyl)-4-[(4-hydroxyphenyl)methylidene]pyrazolidine-3,5-dione
PubChem CID726514
Molecular FormulaC16H10Cl2N2O3
Molecular Weight349.17 g/mol
Exact Mass348.01
IUPAC Name(4E)-1-(3,4-dichlorophenyl)-4-[(4-hydroxyphenyl)methylidene]pyrazolidine-3,5-dione
SMILESO=C1NN(c2ccc(Cl)c(Cl)c2)C(=O)/C1=C/c1ccc(O)cc1
InChIInChI=1S/C16H10Cl2N2O3/c17-13-6-3-10(8-14(13)18)20-16(23)12(15(22)19-20)7-9-1-4-11(21)5-2-9/h1-8,21H,(H,19,22)/b12-7+
InChIKeyQUQSYBLTTCLMLB-KPKJPENVSA-N
XLogP3.16
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.17
LogP ≤ 53.16
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of (4E)-1-(3,4-dichlorophenyl)-4-[(4-hydroxyphenyl)methylidene]pyrazolidine-3,5-dione?
The IUPAC name of (4E)-1-(3,4-dichlorophenyl)-4-[(4-hydroxyphenyl)methylidene]pyrazolidine-3,5-dione (CID 726514) is (4E)-1-(3,4-dichlorophenyl)-4-[(4-hydroxyphenyl)methylidene]pyrazolidine-3,5-dione.
What is the SMILES notation for (4E)-1-(3,4-dichlorophenyl)-4-[(4-hydroxyphenyl)methylidene]pyrazolidine-3,5-dione?
The canonical SMILES for (4E)-1-(3,4-dichlorophenyl)-4-[(4-hydroxyphenyl)methylidene]pyrazolidine-3,5-dione is O=C1NN(c2ccc(Cl)c(Cl)c2)C(=O)/C1=C/c1ccc(O)cc1.
What is the InChIKey of (4E)-1-(3,4-dichlorophenyl)-4-[(4-hydroxyphenyl)methylidene]pyrazolidine-3,5-dione?
The InChIKey is QUQSYBLTTCLMLB-KPKJPENVSA-N. The full InChI is InChI=1S/C16H10Cl2N2O3/c17-13-6-3-10(8-14(13)18)20-16(23)12(15(22)19-20)7-9-1-4-11(21)5-2-9/h1-8,21H,(H,19,22)/b12-7+.
What are the key properties of (4E)-1-(3,4-dichlorophenyl)-4-[(4-hydroxyphenyl)methylidene]pyrazolidine-3,5-dione?
(4E)-1-(3,4-dichlorophenyl)-4-[(4-hydroxyphenyl)methylidene]pyrazolidine-3,5-dione has a molecular weight of 349.17 g/mol, XLogP of 3.16, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-(3,4-dichlorophenyl)-4-[(4-hydroxyphenyl)methylidene]pyrazolidine-3,5-dione is sourced from PubChem (CID 726514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).