4-[(E)-[4-(dimethylamino)phenyl]-(1,5-dimethyl-3-oxo-2-phenylpyrazolidin-4-ylidene)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one

C31H33N5O2 — CID 68529504

About 4-[(E)-[4-(dimethylamino)phenyl]-(1,5-dimethyl-3-oxo-2-phenylpyrazolidin-4-ylidene)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one

4-[(E)-[4-(dimethylamino)phenyl]-(1,5-dimethyl-3-oxo-2-phenylpyrazolidin-4-ylidene)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one (PubChem CID 68529504) has the molecular formula C31H33N5O2 and a molecular weight of 507.64 g/mol. Its IUPAC name is 4-[(E)-[4-(dimethylamino)phenyl]-(1,5-dimethyl-3-oxo-2-phenylpyrazolidin-4-ylidene)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one.

Molecular Properties

• Compound Name: 4-[(E)-[4-(dimethylamino)phenyl]-(1,5-dimethyl-3-oxo-2-phenylpyrazolidin-4-ylidene)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one
• PubChem CID: 68529504
• Molecular Formula: C31H33N5O2
• Molecular Weight: 507.64 g/mol
• Exact Mass: 507.26
• IUPAC Name: 4-[(E)-[4-(dimethylamino)phenyl]-(1,5-dimethyl-3-oxo-2-phenylpyrazolidin-4-ylidene)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one
• SMILES: Cc1c(/C(=C2/C(=O)N(c3ccccc3)N(C)C2C)c2ccc(N(C)C)cc2)c(=O)n(-c2ccccc2)n1C
• InChI: InChI=1S/C31H33N5O2/c1-21-27(30(37)35(33(21)5)25-13-9-7-10-14-25)29(23-17-19-24(20-18-23)32(3)4)28-22(2)34(6)36(31(28)38)26-15-11-8-12-16-26/h7-21H,1-6H3/b29-27+
• InChIKey: PKGHAHUQWUTLFU-ORIPQNMZSA-N
• XLogP: 4.63
• TPSA: 53.72 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.64
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-[4-(dimethylamino)phenyl]-(1,5-dimethyl-3-oxo-2-phenylpyrazolidin-4-ylidene)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one?

The IUPAC name of 4-[(E)-[4-(dimethylamino)phenyl]-(1,5-dimethyl-3-oxo-2-phenylpyrazolidin-4-ylidene)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one (CID 68529504) is 4-[(E)-[4-(dimethylamino)phenyl]-(1,5-dimethyl-3-oxo-2-phenylpyrazolidin-4-ylidene)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one.

What is the SMILES notation for 4-[(E)-[4-(dimethylamino)phenyl]-(1,5-dimethyl-3-oxo-2-phenylpyrazolidin-4-ylidene)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one?

The canonical SMILES for 4-[(E)-[4-(dimethylamino)phenyl]-(1,5-dimethyl-3-oxo-2-phenylpyrazolidin-4-ylidene)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one is Cc1c(/C(=C2/C(=O)N(c3ccccc3)N(C)C2C)c2ccc(N(C)C)cc2)c(=O)n(-c2ccccc2)n1C.

What is the InChIKey of 4-[(E)-[4-(dimethylamino)phenyl]-(1,5-dimethyl-3-oxo-2-phenylpyrazolidin-4-ylidene)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one?

The InChIKey is PKGHAHUQWUTLFU-ORIPQNMZSA-N. The full InChI is InChI=1S/C31H33N5O2/c1-21-27(30(37)35(33(21)5)25-13-9-7-10-14-25)29(23-17-19-24(20-18-23)32(3)4)28-22(2)34(6)36(31(28)38)26-15-11-8-12-16-26/h7-21H,1-6H3/b29-27+.

What are the key properties of 4-[(E)-[4-(dimethylamino)phenyl]-(1,5-dimethyl-3-oxo-2-phenylpyrazolidin-4-ylidene)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one?

4-[(E)-[4-(dimethylamino)phenyl]-(1,5-dimethyl-3-oxo-2-phenylpyrazolidin-4-ylidene)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one has a molecular weight of 507.64 g/mol, XLogP of 4.63, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(E)-[4-(dimethylamino)phenyl]-(1,5-dimethyl-3-oxo-2-phenylpyrazolidin-4-ylidene)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 68529504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).