(4Z)-1-(3-chloro-4-fluorophenyl)-4-[(4-methoxyphenyl)methylidene]pyrazolidine-3,5-dione

C17H12ClFN2O3 — CID 875906

IUPAC(4Z)-1-(3-chloro-4-fluorophenyl)-4-[(4-methoxyphenyl)methylidene]pyrazolidine-3,5-dione
SMILESCOc1ccc(/C=C2/C(=O)NN(c3ccc(F)c(Cl)c3)C2=O)cc1
InChIInChI=1S/C17H12ClFN2O3/c1-24-12-5-2-10(3-6-12)8-13-16(22)20-21(17(13)23)11-4-7-15(19)14(18)9-11/h2-9H,1H3,(H,20,22)/b13-8-
InChIKeyZPYBHSKINCMXGZ-JYRVWZFOSA-N
MW346.75 g/mol
LogP2.95
Rot. Bonds3

About (4Z)-1-(3-chloro-4-fluorophenyl)-4-[(4-methoxyphenyl)methylidene]pyrazolidine-3,5-dione

(4Z)-1-(3-chloro-4-fluorophenyl)-4-[(4-methoxyphenyl)methylidene]pyrazolidine-3,5-dione (PubChem CID 875906) has the molecular formula C17H12ClFN2O3 and a molecular weight of 346.75 g/mol. Its IUPAC name is (4Z)-1-(3-chloro-4-fluorophenyl)-4-[(4-methoxyphenyl)methylidene]pyrazolidine-3,5-dione.

Molecular Properties

Compound Name(4Z)-1-(3-chloro-4-fluorophenyl)-4-[(4-methoxyphenyl)methylidene]pyrazolidine-3,5-dione
PubChem CID875906
Molecular FormulaC17H12ClFN2O3
Molecular Weight346.75 g/mol
Exact Mass346.05
IUPAC Name(4Z)-1-(3-chloro-4-fluorophenyl)-4-[(4-methoxyphenyl)methylidene]pyrazolidine-3,5-dione
SMILESCOc1ccc(/C=C2/C(=O)NN(c3ccc(F)c(Cl)c3)C2=O)cc1
InChIInChI=1S/C17H12ClFN2O3/c1-24-12-5-2-10(3-6-12)8-13-16(22)20-21(17(13)23)11-4-7-15(19)14(18)9-11/h2-9H,1H3,(H,20,22)/b13-8-
InChIKeyZPYBHSKINCMXGZ-JYRVWZFOSA-N
XLogP2.95
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.75
LogP ≤ 52.95
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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Frequently Asked Questions

What is the IUPAC name of (4Z)-1-(3-chloro-4-fluorophenyl)-4-[(4-methoxyphenyl)methylidene]pyrazolidine-3,5-dione?
The IUPAC name of (4Z)-1-(3-chloro-4-fluorophenyl)-4-[(4-methoxyphenyl)methylidene]pyrazolidine-3,5-dione (CID 875906) is (4Z)-1-(3-chloro-4-fluorophenyl)-4-[(4-methoxyphenyl)methylidene]pyrazolidine-3,5-dione.
What is the SMILES notation for (4Z)-1-(3-chloro-4-fluorophenyl)-4-[(4-methoxyphenyl)methylidene]pyrazolidine-3,5-dione?
The canonical SMILES for (4Z)-1-(3-chloro-4-fluorophenyl)-4-[(4-methoxyphenyl)methylidene]pyrazolidine-3,5-dione is COc1ccc(/C=C2/C(=O)NN(c3ccc(F)c(Cl)c3)C2=O)cc1.
What is the InChIKey of (4Z)-1-(3-chloro-4-fluorophenyl)-4-[(4-methoxyphenyl)methylidene]pyrazolidine-3,5-dione?
The InChIKey is ZPYBHSKINCMXGZ-JYRVWZFOSA-N. The full InChI is InChI=1S/C17H12ClFN2O3/c1-24-12-5-2-10(3-6-12)8-13-16(22)20-21(17(13)23)11-4-7-15(19)14(18)9-11/h2-9H,1H3,(H,20,22)/b13-8-.
What are the key properties of (4Z)-1-(3-chloro-4-fluorophenyl)-4-[(4-methoxyphenyl)methylidene]pyrazolidine-3,5-dione?
(4Z)-1-(3-chloro-4-fluorophenyl)-4-[(4-methoxyphenyl)methylidene]pyrazolidine-3,5-dione has a molecular weight of 346.75 g/mol, XLogP of 2.95, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-1-(3-chloro-4-fluorophenyl)-4-[(4-methoxyphenyl)methylidene]pyrazolidine-3,5-dione is sourced from PubChem (CID 875906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).