ethane;ethyl 2-[(4E,5E)-1-(aminomethyl)-4-ethylidene-6-oxo-5-prop-2-enylidenepyridazin-3-yl]acetate

C16H25N3O3 — CID 143729941

IUPACethane;ethyl 2-[(4E,5E)-1-(aminomethyl)-4-ethylidene-6-oxo-5-prop-2-enylidenepyridazin-3-yl]acetate
SMILESC=C/C=c1/c(=O)n(CN)nc(CC(=O)OCC)/c1=C/C.CC
InChIInChI=1S/C14H19N3O3.C2H6/c1-4-7-11-10(5-2)12(8-13(18)20-6-3)16-17(9-15)14(11)19;1-2/h4-5,7H,1,6,8-9,15H2,2-3H3;1-2H3/b10-5+,11-7+;
InChIKeyQLCUIPPHDMLAGU-ZYPBIUROSA-N
MW307.39 g/mol
LogP0.06
Rot. Bonds5

About ethane;ethyl 2-[(4E,5E)-1-(aminomethyl)-4-ethylidene-6-oxo-5-prop-2-enylidenepyridazin-3-yl]acetate

ethane;ethyl 2-[(4E,5E)-1-(aminomethyl)-4-ethylidene-6-oxo-5-prop-2-enylidenepyridazin-3-yl]acetate (PubChem CID 143729941) has the molecular formula C16H25N3O3 and a molecular weight of 307.39 g/mol. Its IUPAC name is ethane;ethyl 2-[(4E,5E)-1-(aminomethyl)-4-ethylidene-6-oxo-5-prop-2-enylidenepyridazin-3-yl]acetate.

Molecular Properties

Compound Nameethane;ethyl 2-[(4E,5E)-1-(aminomethyl)-4-ethylidene-6-oxo-5-prop-2-enylidenepyridazin-3-yl]acetate
PubChem CID143729941
Molecular FormulaC16H25N3O3
Molecular Weight307.39 g/mol
Exact Mass307.19
IUPAC Nameethane;ethyl 2-[(4E,5E)-1-(aminomethyl)-4-ethylidene-6-oxo-5-prop-2-enylidenepyridazin-3-yl]acetate
SMILESC=C/C=c1/c(=O)n(CN)nc(CC(=O)OCC)/c1=C/C.CC
InChIInChI=1S/C14H19N3O3.C2H6/c1-4-7-11-10(5-2)12(8-13(18)20-6-3)16-17(9-15)14(11)19;1-2/h4-5,7H,1,6,8-9,15H2,2-3H3;1-2H3/b10-5+,11-7+;
InChIKeyQLCUIPPHDMLAGU-ZYPBIUROSA-N
XLogP0.06
TPSA87.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 50.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethane;ethyl 2-[(4E,5E)-1-(aminomethyl)-4-ethylidene-6-oxo-5-prop-2-enylidenepyridazin-3-yl]acetate with MolForge

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Related Compounds

ethyl 2-(3-ethyl-4-oxophthalazin-1-yl)acetate
CID 872390
ethyl 2-[3-(hydroxymethyl)-4-oxophthalazin-1-yl]acetate
CID 14519538
ethyl 2-[3-(2-amino-2-sulfanylideneethyl)-4-oxophthalazin-1-yl]acetate
CID 2779137
ethyl 2-(1-butyl-3,5-diethylpyrazol-4-yl)acetate
CID 79220548
2-[4-(2-ethoxy-2-oxoethyl)-8-fluoro-1-oxophthalazin-2-yl]acetic acid
CID 142710325
ethyl 2-(3,5-dimethyl-1-propylpyrazol-4-yl)acetate
CID 61381131
ethyl 2-[3-[(4-bromo-2-fluorophenyl)methyl]-4-oxophthalazin-1-yl]acetate
CID 2821667
ethyl 2-(3-methoxypyrazin-2-yl)acetate
CID 112692734
ethyl 2-(4-amino-1,2,5-oxadiazol-3-yl)acetate
CID 82358306
ethyl 2-(2-amino-5-ethyl-1,3-thiazol-4-yl)acetate
CID 817050
ethyl 2-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)acetate
CID 13426063
ethyl 3-(3-ethyl-4-oxophthalazin-1-yl)propanoate
CID 793412

Frequently Asked Questions

What is the IUPAC name of ethane;ethyl 2-[(4E,5E)-1-(aminomethyl)-4-ethylidene-6-oxo-5-prop-2-enylidenepyridazin-3-yl]acetate?
The IUPAC name of ethane;ethyl 2-[(4E,5E)-1-(aminomethyl)-4-ethylidene-6-oxo-5-prop-2-enylidenepyridazin-3-yl]acetate (CID 143729941) is ethane;ethyl 2-[(4E,5E)-1-(aminomethyl)-4-ethylidene-6-oxo-5-prop-2-enylidenepyridazin-3-yl]acetate.
What is the SMILES notation for ethane;ethyl 2-[(4E,5E)-1-(aminomethyl)-4-ethylidene-6-oxo-5-prop-2-enylidenepyridazin-3-yl]acetate?
The canonical SMILES for ethane;ethyl 2-[(4E,5E)-1-(aminomethyl)-4-ethylidene-6-oxo-5-prop-2-enylidenepyridazin-3-yl]acetate is C=C/C=c1/c(=O)n(CN)nc(CC(=O)OCC)/c1=C/C.CC.
What is the InChIKey of ethane;ethyl 2-[(4E,5E)-1-(aminomethyl)-4-ethylidene-6-oxo-5-prop-2-enylidenepyridazin-3-yl]acetate?
The InChIKey is QLCUIPPHDMLAGU-ZYPBIUROSA-N. The full InChI is InChI=1S/C14H19N3O3.C2H6/c1-4-7-11-10(5-2)12(8-13(18)20-6-3)16-17(9-15)14(11)19;1-2/h4-5,7H,1,6,8-9,15H2,2-3H3;1-2H3/b10-5+,11-7+;.
What are the key properties of ethane;ethyl 2-[(4E,5E)-1-(aminomethyl)-4-ethylidene-6-oxo-5-prop-2-enylidenepyridazin-3-yl]acetate?
ethane;ethyl 2-[(4E,5E)-1-(aminomethyl)-4-ethylidene-6-oxo-5-prop-2-enylidenepyridazin-3-yl]acetate has a molecular weight of 307.39 g/mol, XLogP of 0.06, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethyl 2-[(4E,5E)-1-(aminomethyl)-4-ethylidene-6-oxo-5-prop-2-enylidenepyridazin-3-yl]acetate is sourced from PubChem (CID 143729941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).