2-(4-fluoro-3-methylphenyl)-4-[(4-methylpiperazin-1-yl)methyl]pyridazin-3-one

C17H21FN4O — CID 22562230

IUPAC2-(4-fluoro-3-methylphenyl)-4-[(4-methylpiperazin-1-yl)methyl]pyridazin-3-one
SMILESCc1cc(-n2nccc(CN3CCN(C)CC3)c2=O)ccc1F
InChIInChI=1S/C17H21FN4O/c1-13-11-15(3-4-16(13)18)22-17(23)14(5-6-19-22)12-21-9-7-20(2)8-10-21/h3-6,11H,7-10,12H2,1-2H3
InChIKeyWHLBGBZBRWEFIT-UHFFFAOYSA-N
MW316.38 g/mol
LogP1.43
Rot. Bonds3

About 2-(4-fluoro-3-methylphenyl)-4-[(4-methylpiperazin-1-yl)methyl]pyridazin-3-one

2-(4-fluoro-3-methylphenyl)-4-[(4-methylpiperazin-1-yl)methyl]pyridazin-3-one (PubChem CID 22562230) has the molecular formula C17H21FN4O and a molecular weight of 316.38 g/mol. Its IUPAC name is 2-(4-fluoro-3-methylphenyl)-4-[(4-methylpiperazin-1-yl)methyl]pyridazin-3-one.

Molecular Properties

Compound Name2-(4-fluoro-3-methylphenyl)-4-[(4-methylpiperazin-1-yl)methyl]pyridazin-3-one
PubChem CID22562230
Molecular FormulaC17H21FN4O
Molecular Weight316.38 g/mol
Exact Mass316.17
IUPAC Name2-(4-fluoro-3-methylphenyl)-4-[(4-methylpiperazin-1-yl)methyl]pyridazin-3-one
SMILESCc1cc(-n2nccc(CN3CCN(C)CC3)c2=O)ccc1F
InChIInChI=1S/C17H21FN4O/c1-13-11-15(3-4-16(13)18)22-17(23)14(5-6-19-22)12-21-9-7-20(2)8-10-21/h3-6,11H,7-10,12H2,1-2H3
InChIKeyWHLBGBZBRWEFIT-UHFFFAOYSA-N
XLogP1.43
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-(4-fluoro-3-methylphenyl)-4-[(4-methylpiperazin-1-yl)methyl]pyridazin-3-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 2-(4-fluoro-3-methylphenyl)-4-[(4-methylpiperazin-1-yl)methyl]pyridazin-3-one?
The IUPAC name of 2-(4-fluoro-3-methylphenyl)-4-[(4-methylpiperazin-1-yl)methyl]pyridazin-3-one (CID 22562230) is 2-(4-fluoro-3-methylphenyl)-4-[(4-methylpiperazin-1-yl)methyl]pyridazin-3-one.
What is the SMILES notation for 2-(4-fluoro-3-methylphenyl)-4-[(4-methylpiperazin-1-yl)methyl]pyridazin-3-one?
The canonical SMILES for 2-(4-fluoro-3-methylphenyl)-4-[(4-methylpiperazin-1-yl)methyl]pyridazin-3-one is Cc1cc(-n2nccc(CN3CCN(C)CC3)c2=O)ccc1F.
What is the InChIKey of 2-(4-fluoro-3-methylphenyl)-4-[(4-methylpiperazin-1-yl)methyl]pyridazin-3-one?
The InChIKey is WHLBGBZBRWEFIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN4O/c1-13-11-15(3-4-16(13)18)22-17(23)14(5-6-19-22)12-21-9-7-20(2)8-10-21/h3-6,11H,7-10,12H2,1-2H3.
What are the key properties of 2-(4-fluoro-3-methylphenyl)-4-[(4-methylpiperazin-1-yl)methyl]pyridazin-3-one?
2-(4-fluoro-3-methylphenyl)-4-[(4-methylpiperazin-1-yl)methyl]pyridazin-3-one has a molecular weight of 316.38 g/mol, XLogP of 1.43, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluoro-3-methylphenyl)-4-[(4-methylpiperazin-1-yl)methyl]pyridazin-3-one is sourced from PubChem (CID 22562230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).