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

C14H20FN3O3 — CID 114394071

IUPACethyl 2-fluoro-2-[4-(4-methylpiperidin-1-yl)-6-oxopyridazin-1-yl]acetate
SMILESCCOC(=O)C(F)n1ncc(N2CCC(C)CC2)cc1=O
InChIInChI=1S/C14H20FN3O3/c1-3-21-14(20)13(15)18-12(19)8-11(9-16-18)17-6-4-10(2)5-7-17/h8-10,13H,3-7H2,1-2H3
InChIKeyVJKLVAOPGJALKI-UHFFFAOYSA-N
MW297.33 g/mol
LogP1.51
Rot. Bonds4

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

ethyl 2-fluoro-2-[4-(4-methylpiperidin-1-yl)-6-oxopyridazin-1-yl]acetate (PubChem CID 114394071) has the molecular formula C14H20FN3O3 and a molecular weight of 297.33 g/mol. Its IUPAC name is ethyl 2-fluoro-2-[4-(4-methylpiperidin-1-yl)-6-oxopyridazin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-fluoro-2-[4-(4-methylpiperidin-1-yl)-6-oxopyridazin-1-yl]acetate
PubChem CID114394071
Molecular FormulaC14H20FN3O3
Molecular Weight297.33 g/mol
Exact Mass297.15
IUPAC Nameethyl 2-fluoro-2-[4-(4-methylpiperidin-1-yl)-6-oxopyridazin-1-yl]acetate
SMILESCCOC(=O)C(F)n1ncc(N2CCC(C)CC2)cc1=O
InChIInChI=1S/C14H20FN3O3/c1-3-21-14(20)13(15)18-12(19)8-11(9-16-18)17-6-4-10(2)5-7-17/h8-10,13H,3-7H2,1-2H3
InChIKeyVJKLVAOPGJALKI-UHFFFAOYSA-N
XLogP1.51
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.33
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(2-ethylbutyl)-5-(4-morpholinyl)-3(2H)-pyridazinone
CID 56912171
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
2-Fluoro-2-[4-(4-methylpiperidin-1-yl)-6-oxopyridazin-1-yl]acetic acid
CID 113579354
2-Fluoro-2-[4-(3-methylpiperidin-1-yl)-6-oxopyridazin-1-yl]acetic acid
CID 113579365
Ethyl 2-[4-(dimethylamino)-6-oxopyridazin-1-yl]-2-fluoroacetate
CID 114393854
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
Ethyl 2-fluoro-2-[4-(4-methylpiperazin-1-yl)-6-oxopyridazin-1-yl]acetate
CID 114393937
Ethyl 2-fluoro-2-[4-[2-methoxyethyl(methyl)amino]-6-oxopyridazin-1-yl]acetate
CID 114393960
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-methylpiperidin-1-yl)-6-oxopyridazin-1-yl]acetate?
The IUPAC name of ethyl 2-fluoro-2-[4-(4-methylpiperidin-1-yl)-6-oxopyridazin-1-yl]acetate (CID 114394071) is ethyl 2-fluoro-2-[4-(4-methylpiperidin-1-yl)-6-oxopyridazin-1-yl]acetate.
What is the SMILES notation for ethyl 2-fluoro-2-[4-(4-methylpiperidin-1-yl)-6-oxopyridazin-1-yl]acetate?
The canonical SMILES for ethyl 2-fluoro-2-[4-(4-methylpiperidin-1-yl)-6-oxopyridazin-1-yl]acetate is CCOC(=O)C(F)n1ncc(N2CCC(C)CC2)cc1=O.
What is the InChIKey of ethyl 2-fluoro-2-[4-(4-methylpiperidin-1-yl)-6-oxopyridazin-1-yl]acetate?
The InChIKey is VJKLVAOPGJALKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FN3O3/c1-3-21-14(20)13(15)18-12(19)8-11(9-16-18)17-6-4-10(2)5-7-17/h8-10,13H,3-7H2,1-2H3.
What are the key properties of ethyl 2-fluoro-2-[4-(4-methylpiperidin-1-yl)-6-oxopyridazin-1-yl]acetate?
ethyl 2-fluoro-2-[4-(4-methylpiperidin-1-yl)-6-oxopyridazin-1-yl]acetate has a molecular weight of 297.33 g/mol, XLogP of 1.51, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-fluoro-2-[4-(4-methylpiperidin-1-yl)-6-oxopyridazin-1-yl]acetate is sourced from PubChem (CID 114394071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).