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

C19H18N2O3 — CID 2258498

IUPAC(4Z)-1-(3,4-dimethylphenyl)-4-[(3-methoxyphenyl)methylidene]pyrazolidine-3,5-dione
SMILESCOc1cccc(/C=C2/C(=O)NN(c3ccc(C)c(C)c3)C2=O)c1
InChIInChI=1S/C19H18N2O3/c1-12-7-8-15(9-13(12)2)21-19(23)17(18(22)20-21)11-14-5-4-6-16(10-14)24-3/h4-11H,1-3H3,(H,20,22)/b17-11-
InChIKeyNNJDIXRJEOADOC-BOPFTXTBSA-N
MW322.36 g/mol
LogP2.77
Rot. Bonds3

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

(4Z)-1-(3,4-dimethylphenyl)-4-[(3-methoxyphenyl)methylidene]pyrazolidine-3,5-dione (PubChem CID 2258498) has the molecular formula C19H18N2O3 and a molecular weight of 322.36 g/mol. Its IUPAC name is (4Z)-1-(3,4-dimethylphenyl)-4-[(3-methoxyphenyl)methylidene]pyrazolidine-3,5-dione.

Molecular Properties

Compound Name(4Z)-1-(3,4-dimethylphenyl)-4-[(3-methoxyphenyl)methylidene]pyrazolidine-3,5-dione
PubChem CID2258498
Molecular FormulaC19H18N2O3
Molecular Weight322.36 g/mol
Exact Mass322.13
IUPAC Name(4Z)-1-(3,4-dimethylphenyl)-4-[(3-methoxyphenyl)methylidene]pyrazolidine-3,5-dione
SMILESCOc1cccc(/C=C2/C(=O)NN(c3ccc(C)c(C)c3)C2=O)c1
InChIInChI=1S/C19H18N2O3/c1-12-7-8-15(9-13(12)2)21-19(23)17(18(22)20-21)11-14-5-4-6-16(10-14)24-3/h4-11H,1-3H3,(H,20,22)/b17-11-
InChIKeyNNJDIXRJEOADOC-BOPFTXTBSA-N
XLogP2.77
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 52.77
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-(3,4-dimethylphenyl)-4-[(3-methoxyphenyl)methylidene]pyrazolidine-3,5-dione?
The IUPAC name of (4Z)-1-(3,4-dimethylphenyl)-4-[(3-methoxyphenyl)methylidene]pyrazolidine-3,5-dione (CID 2258498) is (4Z)-1-(3,4-dimethylphenyl)-4-[(3-methoxyphenyl)methylidene]pyrazolidine-3,5-dione.
What is the SMILES notation for (4Z)-1-(3,4-dimethylphenyl)-4-[(3-methoxyphenyl)methylidene]pyrazolidine-3,5-dione?
The canonical SMILES for (4Z)-1-(3,4-dimethylphenyl)-4-[(3-methoxyphenyl)methylidene]pyrazolidine-3,5-dione is COc1cccc(/C=C2/C(=O)NN(c3ccc(C)c(C)c3)C2=O)c1.
What is the InChIKey of (4Z)-1-(3,4-dimethylphenyl)-4-[(3-methoxyphenyl)methylidene]pyrazolidine-3,5-dione?
The InChIKey is NNJDIXRJEOADOC-BOPFTXTBSA-N. The full InChI is InChI=1S/C19H18N2O3/c1-12-7-8-15(9-13(12)2)21-19(23)17(18(22)20-21)11-14-5-4-6-16(10-14)24-3/h4-11H,1-3H3,(H,20,22)/b17-11-.
What are the key properties of (4Z)-1-(3,4-dimethylphenyl)-4-[(3-methoxyphenyl)methylidene]pyrazolidine-3,5-dione?
(4Z)-1-(3,4-dimethylphenyl)-4-[(3-methoxyphenyl)methylidene]pyrazolidine-3,5-dione has a molecular weight of 322.36 g/mol, XLogP of 2.77, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-1-(3,4-dimethylphenyl)-4-[(3-methoxyphenyl)methylidene]pyrazolidine-3,5-dione is sourced from PubChem (CID 2258498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).