1-[2-[(2E)-2-[(4-fluorophenyl)methylidene]hydrazinyl]-5-methylidene-1,4-dihydroimidazol-4-yl]butan-2-one

C15H17FN4O — CID 176988471

IUPAC1-[2-[(2E)-2-[(4-fluorophenyl)methylidene]hydrazinyl]-5-methylidene-1,4-dihydroimidazol-4-yl]butan-2-one
SMILESC=C1NC(N/N=C/c2ccc(F)cc2)=NC1CC(=O)CC
InChIInChI=1S/C15H17FN4O/c1-3-13(21)8-14-10(2)18-15(19-14)20-17-9-11-4-6-12(16)7-5-11/h4-7,9,14H,2-3,8H2,1H3,(H2,18,19,20)/b17-9+
InChIKeyXPAYGOWJRNZXNR-RQZCQDPDSA-N
MW288.33 g/mol
LogP1.96
Rot. Bonds5

About 1-[2-[(2E)-2-[(4-fluorophenyl)methylidene]hydrazinyl]-5-methylidene-1,4-dihydroimidazol-4-yl]butan-2-one

1-[2-[(2E)-2-[(4-fluorophenyl)methylidene]hydrazinyl]-5-methylidene-1,4-dihydroimidazol-4-yl]butan-2-one (PubChem CID 176988471) has the molecular formula C15H17FN4O and a molecular weight of 288.33 g/mol. Its IUPAC name is 1-[2-[(2E)-2-[(4-fluorophenyl)methylidene]hydrazinyl]-5-methylidene-1,4-dihydroimidazol-4-yl]butan-2-one.

Molecular Properties

Compound Name1-[2-[(2E)-2-[(4-fluorophenyl)methylidene]hydrazinyl]-5-methylidene-1,4-dihydroimidazol-4-yl]butan-2-one
PubChem CID176988471
Molecular FormulaC15H17FN4O
Molecular Weight288.33 g/mol
Exact Mass288.14
IUPAC Name1-[2-[(2E)-2-[(4-fluorophenyl)methylidene]hydrazinyl]-5-methylidene-1,4-dihydroimidazol-4-yl]butan-2-one
SMILESC=C1NC(N/N=C/c2ccc(F)cc2)=NC1CC(=O)CC
InChIInChI=1S/C15H17FN4O/c1-3-13(21)8-14-10(2)18-15(19-14)20-17-9-11-4-6-12(16)7-5-11/h4-7,9,14H,2-3,8H2,1H3,(H2,18,19,20)/b17-9+
InChIKeyXPAYGOWJRNZXNR-RQZCQDPDSA-N
XLogP1.96
TPSA65.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.33
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-[2-[(2E)-2-[(4-fluorophenyl)methylidene]hydrazinyl]-5-methylidene-1,4-dihydroimidazol-4-yl]butan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2E)-2-[(4-fluorophenyl)methylidene]hydrazinyl]-5-methylidene-1,4-dihydroimidazol-4-yl]butan-2-one?
The IUPAC name of 1-[2-[(2E)-2-[(4-fluorophenyl)methylidene]hydrazinyl]-5-methylidene-1,4-dihydroimidazol-4-yl]butan-2-one (CID 176988471) is 1-[2-[(2E)-2-[(4-fluorophenyl)methylidene]hydrazinyl]-5-methylidene-1,4-dihydroimidazol-4-yl]butan-2-one.
What is the SMILES notation for 1-[2-[(2E)-2-[(4-fluorophenyl)methylidene]hydrazinyl]-5-methylidene-1,4-dihydroimidazol-4-yl]butan-2-one?
The canonical SMILES for 1-[2-[(2E)-2-[(4-fluorophenyl)methylidene]hydrazinyl]-5-methylidene-1,4-dihydroimidazol-4-yl]butan-2-one is C=C1NC(N/N=C/c2ccc(F)cc2)=NC1CC(=O)CC.
What is the InChIKey of 1-[2-[(2E)-2-[(4-fluorophenyl)methylidene]hydrazinyl]-5-methylidene-1,4-dihydroimidazol-4-yl]butan-2-one?
The InChIKey is XPAYGOWJRNZXNR-RQZCQDPDSA-N. The full InChI is InChI=1S/C15H17FN4O/c1-3-13(21)8-14-10(2)18-15(19-14)20-17-9-11-4-6-12(16)7-5-11/h4-7,9,14H,2-3,8H2,1H3,(H2,18,19,20)/b17-9+.
What are the key properties of 1-[2-[(2E)-2-[(4-fluorophenyl)methylidene]hydrazinyl]-5-methylidene-1,4-dihydroimidazol-4-yl]butan-2-one?
1-[2-[(2E)-2-[(4-fluorophenyl)methylidene]hydrazinyl]-5-methylidene-1,4-dihydroimidazol-4-yl]butan-2-one has a molecular weight of 288.33 g/mol, XLogP of 1.96, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2E)-2-[(4-fluorophenyl)methylidene]hydrazinyl]-5-methylidene-1,4-dihydroimidazol-4-yl]butan-2-one is sourced from PubChem (CID 176988471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).