(4Z)-4-benzylidene-1-phenylpyrazolidine-3,5-dione

C16H12N2O2 — CID 834001

IUPAC(4Z)-4-benzylidene-1-phenylpyrazolidine-3,5-dione
SMILESO=C1NN(c2ccccc2)C(=O)/C1=C\c1ccccc1
InChIInChI=1S/C16H12N2O2/c19-15-14(11-12-7-3-1-4-8-12)16(20)18(17-15)13-9-5-2-6-10-13/h1-11H,(H,17,19)/b14-11-
InChIKeyPKTTZLOKYWXRQV-KAMYIIQDSA-N
MW264.28 g/mol
LogP2.15
Rot. Bonds2

About (4Z)-4-benzylidene-1-phenylpyrazolidine-3,5-dione

(4Z)-4-benzylidene-1-phenylpyrazolidine-3,5-dione (PubChem CID 834001) has the molecular formula C16H12N2O2 and a molecular weight of 264.28 g/mol. Its IUPAC name is (4Z)-4-benzylidene-1-phenylpyrazolidine-3,5-dione.

Molecular Properties

Compound Name(4Z)-4-benzylidene-1-phenylpyrazolidine-3,5-dione
PubChem CID834001
Molecular FormulaC16H12N2O2
Molecular Weight264.28 g/mol
Exact Mass264.09
IUPAC Name(4Z)-4-benzylidene-1-phenylpyrazolidine-3,5-dione
SMILESO=C1NN(c2ccccc2)C(=O)/C1=C\c1ccccc1
InChIInChI=1S/C16H12N2O2/c19-15-14(11-12-7-3-1-4-8-12)16(20)18(17-15)13-9-5-2-6-10-13/h1-11H,(H,17,19)/b14-11-
InChIKeyPKTTZLOKYWXRQV-KAMYIIQDSA-N
XLogP2.15
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 52.15
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': '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)-4-benzylidene-1-phenylpyrazolidine-3,5-dione?
The IUPAC name of (4Z)-4-benzylidene-1-phenylpyrazolidine-3,5-dione (CID 834001) is (4Z)-4-benzylidene-1-phenylpyrazolidine-3,5-dione.
What is the SMILES notation for (4Z)-4-benzylidene-1-phenylpyrazolidine-3,5-dione?
The canonical SMILES for (4Z)-4-benzylidene-1-phenylpyrazolidine-3,5-dione is O=C1NN(c2ccccc2)C(=O)/C1=C\c1ccccc1.
What is the InChIKey of (4Z)-4-benzylidene-1-phenylpyrazolidine-3,5-dione?
The InChIKey is PKTTZLOKYWXRQV-KAMYIIQDSA-N. The full InChI is InChI=1S/C16H12N2O2/c19-15-14(11-12-7-3-1-4-8-12)16(20)18(17-15)13-9-5-2-6-10-13/h1-11H,(H,17,19)/b14-11-.
What are the key properties of (4Z)-4-benzylidene-1-phenylpyrazolidine-3,5-dione?
(4Z)-4-benzylidene-1-phenylpyrazolidine-3,5-dione has a molecular weight of 264.28 g/mol, XLogP of 2.15, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-benzylidene-1-phenylpyrazolidine-3,5-dione is sourced from PubChem (CID 834001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).