ethyl 2-fluoro-2-[4-(3-methoxypyrrolidin-1-yl)-6-oxopyridazin-1-yl]acetate

C13H18FN3O4 — CID 114394178

IUPACethyl 2-fluoro-2-[4-(3-methoxypyrrolidin-1-yl)-6-oxopyridazin-1-yl]acetate
SMILESCCOC(=O)C(F)n1ncc(N2CCC(OC)C2)cc1=O
InChIInChI=1S/C13H18FN3O4/c1-3-21-13(19)12(14)17-11(18)6-9(7-15-17)16-5-4-10(8-16)20-2/h6-7,10,12H,3-5,8H2,1-2H3
InChIKeyIJTCIYOQMOTFFG-UHFFFAOYSA-N
MW299.30 g/mol
LogP0.50
Rot. Bonds5

About ethyl 2-fluoro-2-[4-(3-methoxypyrrolidin-1-yl)-6-oxopyridazin-1-yl]acetate

ethyl 2-fluoro-2-[4-(3-methoxypyrrolidin-1-yl)-6-oxopyridazin-1-yl]acetate (PubChem CID 114394178) has the molecular formula C13H18FN3O4 and a molecular weight of 299.30 g/mol. Its IUPAC name is ethyl 2-fluoro-2-[4-(3-methoxypyrrolidin-1-yl)-6-oxopyridazin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-fluoro-2-[4-(3-methoxypyrrolidin-1-yl)-6-oxopyridazin-1-yl]acetate
PubChem CID114394178
Molecular FormulaC13H18FN3O4
Molecular Weight299.30 g/mol
Exact Mass299.13
IUPAC Nameethyl 2-fluoro-2-[4-(3-methoxypyrrolidin-1-yl)-6-oxopyridazin-1-yl]acetate
SMILESCCOC(=O)C(F)n1ncc(N2CCC(OC)C2)cc1=O
InChIInChI=1S/C13H18FN3O4/c1-3-21-13(19)12(14)17-11(18)6-9(7-15-17)16-5-4-10(8-16)20-2/h6-7,10,12H,3-5,8H2,1-2H3
InChIKeyIJTCIYOQMOTFFG-UHFFFAOYSA-N
XLogP0.50
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.30
LogP ≤ 50.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-(2-propoxyethyl)-5-pyrrolidin-1-ylpyridazin-3(2H)-one
CID 72868425
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-(3-methoxypyrrolidin-1-yl)-6-oxopyridazin-1-yl]acetic acid
CID 113579366
Trifluoro-[3-[4-(3-methoxypyrrolidin-1-yl)-6-oxopyridazin-1-yl]prop-1-en-2-yl]boranuide
CID 113872707
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
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-[methyl(propyl)amino]-6-oxopyridazin-1-yl]acetate
CID 114394095

Frequently Asked Questions

What is the IUPAC name of ethyl 2-fluoro-2-[4-(3-methoxypyrrolidin-1-yl)-6-oxopyridazin-1-yl]acetate?
The IUPAC name of ethyl 2-fluoro-2-[4-(3-methoxypyrrolidin-1-yl)-6-oxopyridazin-1-yl]acetate (CID 114394178) is ethyl 2-fluoro-2-[4-(3-methoxypyrrolidin-1-yl)-6-oxopyridazin-1-yl]acetate.
What is the SMILES notation for ethyl 2-fluoro-2-[4-(3-methoxypyrrolidin-1-yl)-6-oxopyridazin-1-yl]acetate?
The canonical SMILES for ethyl 2-fluoro-2-[4-(3-methoxypyrrolidin-1-yl)-6-oxopyridazin-1-yl]acetate is CCOC(=O)C(F)n1ncc(N2CCC(OC)C2)cc1=O.
What is the InChIKey of ethyl 2-fluoro-2-[4-(3-methoxypyrrolidin-1-yl)-6-oxopyridazin-1-yl]acetate?
The InChIKey is IJTCIYOQMOTFFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FN3O4/c1-3-21-13(19)12(14)17-11(18)6-9(7-15-17)16-5-4-10(8-16)20-2/h6-7,10,12H,3-5,8H2,1-2H3.
What are the key properties of ethyl 2-fluoro-2-[4-(3-methoxypyrrolidin-1-yl)-6-oxopyridazin-1-yl]acetate?
ethyl 2-fluoro-2-[4-(3-methoxypyrrolidin-1-yl)-6-oxopyridazin-1-yl]acetate has a molecular weight of 299.30 g/mol, XLogP of 0.50, 5 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-(3-methoxypyrrolidin-1-yl)-6-oxopyridazin-1-yl]acetate is sourced from PubChem (CID 114394178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).