(4E)-4-[[4-(dimethylamino)phenyl]methylidene]-2-(3-fluorophenyl)-5-methylpyrazol-3-one

C19H18FN3O — CID 5284927

IUPAC(4E)-4-[[4-(dimethylamino)phenyl]methylidene]-2-(3-fluorophenyl)-5-methylpyrazol-3-one
SMILESCC1=NN(c2cccc(F)c2)C(=O)/C1=C/c1ccc(N(C)C)cc1
InChIInChI=1S/C19H18FN3O/c1-13-18(11-14-7-9-16(10-8-14)22(2)3)19(24)23(21-13)17-6-4-5-15(20)12-17/h4-12H,1-3H3/b18-11+
InChIKeyBWLKBNPCIDJFBF-WOJGMQOQSA-N
MW323.37 g/mol
LogP3.70
Rot. Bonds3

About (4E)-4-[[4-(dimethylamino)phenyl]methylidene]-2-(3-fluorophenyl)-5-methylpyrazol-3-one

(4E)-4-[[4-(dimethylamino)phenyl]methylidene]-2-(3-fluorophenyl)-5-methylpyrazol-3-one (PubChem CID 5284927) has the molecular formula C19H18FN3O and a molecular weight of 323.37 g/mol. Its IUPAC name is (4E)-4-[[4-(dimethylamino)phenyl]methylidene]-2-(3-fluorophenyl)-5-methylpyrazol-3-one.

Molecular Properties

Compound Name(4E)-4-[[4-(dimethylamino)phenyl]methylidene]-2-(3-fluorophenyl)-5-methylpyrazol-3-one
PubChem CID5284927
Molecular FormulaC19H18FN3O
Molecular Weight323.37 g/mol
Exact Mass323.14
IUPAC Name(4E)-4-[[4-(dimethylamino)phenyl]methylidene]-2-(3-fluorophenyl)-5-methylpyrazol-3-one
SMILESCC1=NN(c2cccc(F)c2)C(=O)/C1=C/c1ccc(N(C)C)cc1
InChIInChI=1S/C19H18FN3O/c1-13-18(11-14-7-9-16(10-8-14)22(2)3)19(24)23(21-13)17-6-4-5-15(20)12-17/h4-12H,1-3H3/b18-11+
InChIKeyBWLKBNPCIDJFBF-WOJGMQOQSA-N
XLogP3.70
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.37
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4E)-4-[[4-(dimethylamino)phenyl]methylidene]-2-(3-fluorophenyl)-5-methylpyrazol-3-one?
The IUPAC name of (4E)-4-[[4-(dimethylamino)phenyl]methylidene]-2-(3-fluorophenyl)-5-methylpyrazol-3-one (CID 5284927) is (4E)-4-[[4-(dimethylamino)phenyl]methylidene]-2-(3-fluorophenyl)-5-methylpyrazol-3-one.
What is the SMILES notation for (4E)-4-[[4-(dimethylamino)phenyl]methylidene]-2-(3-fluorophenyl)-5-methylpyrazol-3-one?
The canonical SMILES for (4E)-4-[[4-(dimethylamino)phenyl]methylidene]-2-(3-fluorophenyl)-5-methylpyrazol-3-one is CC1=NN(c2cccc(F)c2)C(=O)/C1=C/c1ccc(N(C)C)cc1.
What is the InChIKey of (4E)-4-[[4-(dimethylamino)phenyl]methylidene]-2-(3-fluorophenyl)-5-methylpyrazol-3-one?
The InChIKey is BWLKBNPCIDJFBF-WOJGMQOQSA-N. The full InChI is InChI=1S/C19H18FN3O/c1-13-18(11-14-7-9-16(10-8-14)22(2)3)19(24)23(21-13)17-6-4-5-15(20)12-17/h4-12H,1-3H3/b18-11+.
What are the key properties of (4E)-4-[[4-(dimethylamino)phenyl]methylidene]-2-(3-fluorophenyl)-5-methylpyrazol-3-one?
(4E)-4-[[4-(dimethylamino)phenyl]methylidene]-2-(3-fluorophenyl)-5-methylpyrazol-3-one has a molecular weight of 323.37 g/mol, XLogP of 3.70, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[[4-(dimethylamino)phenyl]methylidene]-2-(3-fluorophenyl)-5-methylpyrazol-3-one is sourced from PubChem (CID 5284927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).