(3E)-3-[(4Z)-4-[[4-(dimethylamino)phenyl]methylidene]-5-oxopyrazolidin-3-ylidene]-1-methylquinoline-2,4-dione

C22H20N4O3 — CID 5499056

IUPAC(3E)-3-[(4Z)-4-[[4-(dimethylamino)phenyl]methylidene]-5-oxopyrazolidin-3-ylidene]-1-methylquinoline-2,4-dione
SMILESCN(C)c1ccc(/C=c2\c(=O)[nH][nH]\c2=C2/C(=O)c3ccccc3N(C)C2=O)cc1
InChIInChI=1S/C22H20N4O3/c1-25(2)14-10-8-13(9-11-14)12-16-19(23-24-21(16)28)18-20(27)15-6-4-5-7-17(15)26(3)22(18)29/h4-12,23H,1-3H3,(H,24,28)/b16-12-,19-18+
InChIKeyGXEFECJJQJZACI-MPOVVXLQSA-N
MW388.43 g/mol
LogP0.61
Rot. Bonds2

About (3E)-3-[(4Z)-4-[[4-(dimethylamino)phenyl]methylidene]-5-oxopyrazolidin-3-ylidene]-1-methylquinoline-2,4-dione

(3E)-3-[(4Z)-4-[[4-(dimethylamino)phenyl]methylidene]-5-oxopyrazolidin-3-ylidene]-1-methylquinoline-2,4-dione (PubChem CID 5499056) has the molecular formula C22H20N4O3 and a molecular weight of 388.43 g/mol. Its IUPAC name is (3E)-3-[(4Z)-4-[[4-(dimethylamino)phenyl]methylidene]-5-oxopyrazolidin-3-ylidene]-1-methylquinoline-2,4-dione.

Molecular Properties

Compound Name(3E)-3-[(4Z)-4-[[4-(dimethylamino)phenyl]methylidene]-5-oxopyrazolidin-3-ylidene]-1-methylquinoline-2,4-dione
PubChem CID5499056
Molecular FormulaC22H20N4O3
Molecular Weight388.43 g/mol
Exact Mass388.15
IUPAC Name(3E)-3-[(4Z)-4-[[4-(dimethylamino)phenyl]methylidene]-5-oxopyrazolidin-3-ylidene]-1-methylquinoline-2,4-dione
SMILESCN(C)c1ccc(/C=c2\c(=O)[nH][nH]\c2=C2/C(=O)c3ccccc3N(C)C2=O)cc1
InChIInChI=1S/C22H20N4O3/c1-25(2)14-10-8-13(9-11-14)12-16-19(23-24-21(16)28)18-20(27)15-6-4-5-7-17(15)26(3)22(18)29/h4-12,23H,1-3H3,(H,24,28)/b16-12-,19-18+
InChIKeyGXEFECJJQJZACI-MPOVVXLQSA-N
XLogP0.61
TPSA89.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.43
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-[(4Z)-4-[[4-(dimethylamino)phenyl]methylidene]-5-oxopyrazolidin-3-ylidene]-1-methylquinoline-2,4-dione?
The IUPAC name of (3E)-3-[(4Z)-4-[[4-(dimethylamino)phenyl]methylidene]-5-oxopyrazolidin-3-ylidene]-1-methylquinoline-2,4-dione (CID 5499056) is (3E)-3-[(4Z)-4-[[4-(dimethylamino)phenyl]methylidene]-5-oxopyrazolidin-3-ylidene]-1-methylquinoline-2,4-dione.
What is the SMILES notation for (3E)-3-[(4Z)-4-[[4-(dimethylamino)phenyl]methylidene]-5-oxopyrazolidin-3-ylidene]-1-methylquinoline-2,4-dione?
The canonical SMILES for (3E)-3-[(4Z)-4-[[4-(dimethylamino)phenyl]methylidene]-5-oxopyrazolidin-3-ylidene]-1-methylquinoline-2,4-dione is CN(C)c1ccc(/C=c2\c(=O)[nH][nH]\c2=C2/C(=O)c3ccccc3N(C)C2=O)cc1.
What is the InChIKey of (3E)-3-[(4Z)-4-[[4-(dimethylamino)phenyl]methylidene]-5-oxopyrazolidin-3-ylidene]-1-methylquinoline-2,4-dione?
The InChIKey is GXEFECJJQJZACI-MPOVVXLQSA-N. The full InChI is InChI=1S/C22H20N4O3/c1-25(2)14-10-8-13(9-11-14)12-16-19(23-24-21(16)28)18-20(27)15-6-4-5-7-17(15)26(3)22(18)29/h4-12,23H,1-3H3,(H,24,28)/b16-12-,19-18+.
What are the key properties of (3E)-3-[(4Z)-4-[[4-(dimethylamino)phenyl]methylidene]-5-oxopyrazolidin-3-ylidene]-1-methylquinoline-2,4-dione?
(3E)-3-[(4Z)-4-[[4-(dimethylamino)phenyl]methylidene]-5-oxopyrazolidin-3-ylidene]-1-methylquinoline-2,4-dione has a molecular weight of 388.43 g/mol, XLogP of 0.61, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[(4Z)-4-[[4-(dimethylamino)phenyl]methylidene]-5-oxopyrazolidin-3-ylidene]-1-methylquinoline-2,4-dione is sourced from PubChem (CID 5499056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).