(4E)-1-(3-chloro-4-methylphenyl)-4-[(2-prop-2-enoxyphenyl)methylidene]pyrazolidine-3,5-dione

C20H17ClN2O3 — CID 98438024

IUPAC(4E)-1-(3-chloro-4-methylphenyl)-4-[(2-prop-2-enoxyphenyl)methylidene]pyrazolidine-3,5-dione
SMILESC=CCOc1ccccc1/C=C1\C(=O)NN(c2ccc(C)c(Cl)c2)C1=O
InChIInChI=1S/C20H17ClN2O3/c1-3-10-26-18-7-5-4-6-14(18)11-16-19(24)22-23(20(16)25)15-9-8-13(2)17(21)12-15/h3-9,11-12H,1,10H2,2H3,(H,22,24)/b16-11+
InChIKeyYYQCVYRKFYHACP-LFIBNONCSA-N
MW368.82 g/mol
LogP3.67
Rot. Bonds5

About (4E)-1-(3-chloro-4-methylphenyl)-4-[(2-prop-2-enoxyphenyl)methylidene]pyrazolidine-3,5-dione

(4E)-1-(3-chloro-4-methylphenyl)-4-[(2-prop-2-enoxyphenyl)methylidene]pyrazolidine-3,5-dione (PubChem CID 98438024) has the molecular formula C20H17ClN2O3 and a molecular weight of 368.82 g/mol. Its IUPAC name is (4E)-1-(3-chloro-4-methylphenyl)-4-[(2-prop-2-enoxyphenyl)methylidene]pyrazolidine-3,5-dione.

Molecular Properties

Compound Name(4E)-1-(3-chloro-4-methylphenyl)-4-[(2-prop-2-enoxyphenyl)methylidene]pyrazolidine-3,5-dione
PubChem CID98438024
Molecular FormulaC20H17ClN2O3
Molecular Weight368.82 g/mol
Exact Mass368.09
IUPAC Name(4E)-1-(3-chloro-4-methylphenyl)-4-[(2-prop-2-enoxyphenyl)methylidene]pyrazolidine-3,5-dione
SMILESC=CCOc1ccccc1/C=C1\C(=O)NN(c2ccc(C)c(Cl)c2)C1=O
InChIInChI=1S/C20H17ClN2O3/c1-3-10-26-18-7-5-4-6-14(18)11-16-19(24)22-23(20(16)25)15-9-8-13(2)17(21)12-15/h3-9,11-12H,1,10H2,2H3,(H,22,24)/b16-11+
InChIKeyYYQCVYRKFYHACP-LFIBNONCSA-N
XLogP3.67
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.82
LogP ≤ 53.67
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': 'isolated_alkene', '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-chloro-4-methylphenyl)-4-[(2-prop-2-enoxyphenyl)methylidene]pyrazolidine-3,5-dione?
The IUPAC name of (4E)-1-(3-chloro-4-methylphenyl)-4-[(2-prop-2-enoxyphenyl)methylidene]pyrazolidine-3,5-dione (CID 98438024) is (4E)-1-(3-chloro-4-methylphenyl)-4-[(2-prop-2-enoxyphenyl)methylidene]pyrazolidine-3,5-dione.
What is the SMILES notation for (4E)-1-(3-chloro-4-methylphenyl)-4-[(2-prop-2-enoxyphenyl)methylidene]pyrazolidine-3,5-dione?
The canonical SMILES for (4E)-1-(3-chloro-4-methylphenyl)-4-[(2-prop-2-enoxyphenyl)methylidene]pyrazolidine-3,5-dione is C=CCOc1ccccc1/C=C1\C(=O)NN(c2ccc(C)c(Cl)c2)C1=O.
What is the InChIKey of (4E)-1-(3-chloro-4-methylphenyl)-4-[(2-prop-2-enoxyphenyl)methylidene]pyrazolidine-3,5-dione?
The InChIKey is YYQCVYRKFYHACP-LFIBNONCSA-N. The full InChI is InChI=1S/C20H17ClN2O3/c1-3-10-26-18-7-5-4-6-14(18)11-16-19(24)22-23(20(16)25)15-9-8-13(2)17(21)12-15/h3-9,11-12H,1,10H2,2H3,(H,22,24)/b16-11+.
What are the key properties of (4E)-1-(3-chloro-4-methylphenyl)-4-[(2-prop-2-enoxyphenyl)methylidene]pyrazolidine-3,5-dione?
(4E)-1-(3-chloro-4-methylphenyl)-4-[(2-prop-2-enoxyphenyl)methylidene]pyrazolidine-3,5-dione has a molecular weight of 368.82 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-(3-chloro-4-methylphenyl)-4-[(2-prop-2-enoxyphenyl)methylidene]pyrazolidine-3,5-dione is sourced from PubChem (CID 98438024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).