(4Z)-4-(1-ethylquinolin-2-ylidene)-2-phenyl-5-phenyliminopyrazolidin-3-one

C26H22N4O — CID 135492608

IUPAC(4Z)-4-(1-ethylquinolin-2-ylidene)-2-phenyl-5-phenyliminopyrazolidin-3-one
SMILESCCN1/C(=C2\C(=O)N(c3ccccc3)N\C2=N/c2ccccc2)C=Cc2ccccc21
InChIInChI=1S/C26H22N4O/c1-2-29-22-16-10-9-11-19(22)17-18-23(29)24-25(27-20-12-5-3-6-13-20)28-30(26(24)31)21-14-7-4-8-15-21/h3-18H,2H2,1H3,(H,27,28)/b24-23-
InChIKeyLUUCQXGRDYPNRB-VHXPQNKSSA-N
MW406.49 g/mol
LogP5.08
Rot. Bonds3

About (4Z)-4-(1-ethylquinolin-2-ylidene)-2-phenyl-5-phenyliminopyrazolidin-3-one

(4Z)-4-(1-ethylquinolin-2-ylidene)-2-phenyl-5-phenyliminopyrazolidin-3-one (PubChem CID 135492608) has the molecular formula C26H22N4O and a molecular weight of 406.49 g/mol. Its IUPAC name is (4Z)-4-(1-ethylquinolin-2-ylidene)-2-phenyl-5-phenyliminopyrazolidin-3-one.

Molecular Properties

Compound Name(4Z)-4-(1-ethylquinolin-2-ylidene)-2-phenyl-5-phenyliminopyrazolidin-3-one
PubChem CID135492608
Molecular FormulaC26H22N4O
Molecular Weight406.49 g/mol
Exact Mass406.18
IUPAC Name(4Z)-4-(1-ethylquinolin-2-ylidene)-2-phenyl-5-phenyliminopyrazolidin-3-one
SMILESCCN1/C(=C2\C(=O)N(c3ccccc3)N\C2=N/c2ccccc2)C=Cc2ccccc21
InChIInChI=1S/C26H22N4O/c1-2-29-22-16-10-9-11-19(22)17-18-23(29)24-25(27-20-12-5-3-6-13-20)28-30(26(24)31)21-14-7-4-8-15-21/h3-18H,2H2,1H3,(H,27,28)/b24-23-
InChIKeyLUUCQXGRDYPNRB-VHXPQNKSSA-N
XLogP5.08
TPSA47.94 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.49
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4Z)-4-(1-ethylquinolin-2-ylidene)-2-phenyl-5-phenyliminopyrazolidin-3-one?
The IUPAC name of (4Z)-4-(1-ethylquinolin-2-ylidene)-2-phenyl-5-phenyliminopyrazolidin-3-one (CID 135492608) is (4Z)-4-(1-ethylquinolin-2-ylidene)-2-phenyl-5-phenyliminopyrazolidin-3-one.
What is the SMILES notation for (4Z)-4-(1-ethylquinolin-2-ylidene)-2-phenyl-5-phenyliminopyrazolidin-3-one?
The canonical SMILES for (4Z)-4-(1-ethylquinolin-2-ylidene)-2-phenyl-5-phenyliminopyrazolidin-3-one is CCN1/C(=C2\C(=O)N(c3ccccc3)N\C2=N/c2ccccc2)C=Cc2ccccc21.
What is the InChIKey of (4Z)-4-(1-ethylquinolin-2-ylidene)-2-phenyl-5-phenyliminopyrazolidin-3-one?
The InChIKey is LUUCQXGRDYPNRB-VHXPQNKSSA-N. The full InChI is InChI=1S/C26H22N4O/c1-2-29-22-16-10-9-11-19(22)17-18-23(29)24-25(27-20-12-5-3-6-13-20)28-30(26(24)31)21-14-7-4-8-15-21/h3-18H,2H2,1H3,(H,27,28)/b24-23-.
What are the key properties of (4Z)-4-(1-ethylquinolin-2-ylidene)-2-phenyl-5-phenyliminopyrazolidin-3-one?
(4Z)-4-(1-ethylquinolin-2-ylidene)-2-phenyl-5-phenyliminopyrazolidin-3-one has a molecular weight of 406.49 g/mol, XLogP of 5.08, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-(1-ethylquinolin-2-ylidene)-2-phenyl-5-phenyliminopyrazolidin-3-one is sourced from PubChem (CID 135492608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).