(4Z)-4-[(2,3-dimethyl-4-pentylphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione

C23H26N2O2 — CID 11360457

IUPAC(4Z)-4-[(2,3-dimethyl-4-pentylphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
SMILESCCCCCc1ccc(/C=C2/C(=O)NN(c3ccccc3)C2=O)c(C)c1C
InChIInChI=1S/C23H26N2O2/c1-4-5-7-10-18-13-14-19(17(3)16(18)2)15-21-22(26)24-25(23(21)27)20-11-8-6-9-12-20/h6,8-9,11-15H,4-5,7,10H2,1-3H3,(H,24,26)/b21-15-
InChIKeyDJXXHRJDGZKUCC-QNGOZBTKSA-N
MW362.47 g/mol
LogP4.50
Rot. Bonds6

About (4Z)-4-[(2,3-dimethyl-4-pentylphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione

(4Z)-4-[(2,3-dimethyl-4-pentylphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione (PubChem CID 11360457) has the molecular formula C23H26N2O2 and a molecular weight of 362.47 g/mol. Its IUPAC name is (4Z)-4-[(2,3-dimethyl-4-pentylphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione.

Molecular Properties

Compound Name(4Z)-4-[(2,3-dimethyl-4-pentylphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
PubChem CID11360457
Molecular FormulaC23H26N2O2
Molecular Weight362.47 g/mol
Exact Mass362.20
IUPAC Name(4Z)-4-[(2,3-dimethyl-4-pentylphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
SMILESCCCCCc1ccc(/C=C2/C(=O)NN(c3ccccc3)C2=O)c(C)c1C
InChIInChI=1S/C23H26N2O2/c1-4-5-7-10-18-13-14-19(17(3)16(18)2)15-21-22(26)24-25(23(21)27)20-11-8-6-9-12-20/h6,8-9,11-15H,4-5,7,10H2,1-3H3,(H,24,26)/b21-15-
InChIKeyDJXXHRJDGZKUCC-QNGOZBTKSA-N
XLogP4.50
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_D(46)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze (4Z)-4-[(2,3-dimethyl-4-pentylphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(2,3-dimethyl-4-pentylphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione?
The IUPAC name of (4Z)-4-[(2,3-dimethyl-4-pentylphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione (CID 11360457) is (4Z)-4-[(2,3-dimethyl-4-pentylphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione.
What is the SMILES notation for (4Z)-4-[(2,3-dimethyl-4-pentylphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione?
The canonical SMILES for (4Z)-4-[(2,3-dimethyl-4-pentylphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione is CCCCCc1ccc(/C=C2/C(=O)NN(c3ccccc3)C2=O)c(C)c1C.
What is the InChIKey of (4Z)-4-[(2,3-dimethyl-4-pentylphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione?
The InChIKey is DJXXHRJDGZKUCC-QNGOZBTKSA-N. The full InChI is InChI=1S/C23H26N2O2/c1-4-5-7-10-18-13-14-19(17(3)16(18)2)15-21-22(26)24-25(23(21)27)20-11-8-6-9-12-20/h6,8-9,11-15H,4-5,7,10H2,1-3H3,(H,24,26)/b21-15-.
What are the key properties of (4Z)-4-[(2,3-dimethyl-4-pentylphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione?
(4Z)-4-[(2,3-dimethyl-4-pentylphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione has a molecular weight of 362.47 g/mol, XLogP of 4.50, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(2,3-dimethyl-4-pentylphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione is sourced from PubChem (CID 11360457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).