ethyl 2-fluoro-2-[4-(4-methylpiperazin-1-yl)-6-oxopyridazin-1-yl]acetate

C13H19FN4O3 — CID 114393937

IUPACethyl 2-fluoro-2-[4-(4-methylpiperazin-1-yl)-6-oxopyridazin-1-yl]acetate
SMILESCCOC(=O)C(F)n1ncc(N2CCN(C)CC2)cc1=O
InChIInChI=1S/C13H19FN4O3/c1-3-21-13(20)12(14)18-11(19)8-10(9-15-18)17-6-4-16(2)5-7-17/h8-9,12H,3-7H2,1-2H3
InChIKeyZJLYMXLRGBAPGU-UHFFFAOYSA-N
MW298.32 g/mol
LogP0.03
Rot. Bonds4

About ethyl 2-fluoro-2-[4-(4-methylpiperazin-1-yl)-6-oxopyridazin-1-yl]acetate

ethyl 2-fluoro-2-[4-(4-methylpiperazin-1-yl)-6-oxopyridazin-1-yl]acetate (PubChem CID 114393937) has the molecular formula C13H19FN4O3 and a molecular weight of 298.32 g/mol. Its IUPAC name is ethyl 2-fluoro-2-[4-(4-methylpiperazin-1-yl)-6-oxopyridazin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-fluoro-2-[4-(4-methylpiperazin-1-yl)-6-oxopyridazin-1-yl]acetate
PubChem CID114393937
Molecular FormulaC13H19FN4O3
Molecular Weight298.32 g/mol
Exact Mass298.14
IUPAC Nameethyl 2-fluoro-2-[4-(4-methylpiperazin-1-yl)-6-oxopyridazin-1-yl]acetate
SMILESCCOC(=O)C(F)n1ncc(N2CCN(C)CC2)cc1=O
InChIInChI=1S/C13H19FN4O3/c1-3-21-13(20)12(14)18-11(19)8-10(9-15-18)17-6-4-16(2)5-7-17/h8-9,12H,3-7H2,1-2H3
InChIKeyZJLYMXLRGBAPGU-UHFFFAOYSA-N
XLogP0.03
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.32
LogP ≤ 50.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 2-fluoro-2-[4-(4-methylpiperazin-1-yl)-6-oxopyridazin-1-yl]acetate with MolForge

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

Launch Full Analysis

Related Compounds

Ethyl 2-fluoro-2-(6-oxo-4-pyrrolidin-1-ylpyridazin-1-yl)acetate
CID 113579305
Ethyl 2-[4-[ethyl(methyl)amino]-6-oxopyridazin-1-yl]-2-fluoroacetate
CID 113579338
Ethyl 2-[4-(diethylamino)-6-oxopyridazin-1-yl]-2-fluoroacetate
CID 113579346
Ethyl 2-[4-(dimethylamino)-6-oxopyridazin-1-yl]-2-fluoroacetate
CID 114393854
2-Fluoro-2-(4-morpholin-4-yl-6-oxopyridazin-1-yl)acetic acid
CID 114393892
Ethyl 2-fluoro-2-(4-morpholin-4-yl-6-oxopyridazin-1-yl)acetate
CID 114393893
Ethyl 2-fluoro-2-(6-oxo-4-piperidin-1-ylpyridazin-1-yl)acetate
CID 114393915
2-Fluoro-2-[4-(4-methylpiperazin-1-yl)-6-oxopyridazin-1-yl]acetic acid
CID 114393936
2-Fluoro-2-[4-[2-methoxyethyl(methyl)amino]-6-oxopyridazin-1-yl]acetic acid
CID 114393959
Ethyl 2-fluoro-2-[4-[2-methoxyethyl(methyl)amino]-6-oxopyridazin-1-yl]acetate
CID 114393960
Ethyl 2-fluoro-2-[4-(4-methylpiperidin-1-yl)-6-oxopyridazin-1-yl]acetate
CID 114394071
Ethyl 2-fluoro-2-[4-[methyl(propyl)amino]-6-oxopyridazin-1-yl]acetate
CID 114394095

Frequently Asked Questions

What is the IUPAC name of ethyl 2-fluoro-2-[4-(4-methylpiperazin-1-yl)-6-oxopyridazin-1-yl]acetate?
The IUPAC name of ethyl 2-fluoro-2-[4-(4-methylpiperazin-1-yl)-6-oxopyridazin-1-yl]acetate (CID 114393937) is ethyl 2-fluoro-2-[4-(4-methylpiperazin-1-yl)-6-oxopyridazin-1-yl]acetate.
What is the SMILES notation for ethyl 2-fluoro-2-[4-(4-methylpiperazin-1-yl)-6-oxopyridazin-1-yl]acetate?
The canonical SMILES for ethyl 2-fluoro-2-[4-(4-methylpiperazin-1-yl)-6-oxopyridazin-1-yl]acetate is CCOC(=O)C(F)n1ncc(N2CCN(C)CC2)cc1=O.
What is the InChIKey of ethyl 2-fluoro-2-[4-(4-methylpiperazin-1-yl)-6-oxopyridazin-1-yl]acetate?
The InChIKey is ZJLYMXLRGBAPGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FN4O3/c1-3-21-13(20)12(14)18-11(19)8-10(9-15-18)17-6-4-16(2)5-7-17/h8-9,12H,3-7H2,1-2H3.
What are the key properties of ethyl 2-fluoro-2-[4-(4-methylpiperazin-1-yl)-6-oxopyridazin-1-yl]acetate?
ethyl 2-fluoro-2-[4-(4-methylpiperazin-1-yl)-6-oxopyridazin-1-yl]acetate has a molecular weight of 298.32 g/mol, XLogP of 0.03, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-fluoro-2-[4-(4-methylpiperazin-1-yl)-6-oxopyridazin-1-yl]acetate is sourced from PubChem (CID 114393937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).