ethyl 3-hydroxy-4-[4-[methyl(propyl)amino]-6-oxopyridazin-1-yl]butanoate

C14H23N3O4 — CID 114394104

IUPACethyl 3-hydroxy-4-[4-[methyl(propyl)amino]-6-oxopyridazin-1-yl]butanoate
SMILESCCCN(C)c1cnn(CC(O)CC(=O)OCC)c(=O)c1
InChIInChI=1S/C14H23N3O4/c1-4-6-16(3)11-7-13(19)17(15-9-11)10-12(18)8-14(20)21-5-2/h7,9,12,18H,4-6,8,10H2,1-3H3
InChIKeyJHEZTJYMFSDEIW-UHFFFAOYSA-N
MW297.36 g/mol
LogP0.40
Rot. Bonds8

About ethyl 3-hydroxy-4-[4-[methyl(propyl)amino]-6-oxopyridazin-1-yl]butanoate

ethyl 3-hydroxy-4-[4-[methyl(propyl)amino]-6-oxopyridazin-1-yl]butanoate (PubChem CID 114394104) has the molecular formula C14H23N3O4 and a molecular weight of 297.36 g/mol. Its IUPAC name is ethyl 3-hydroxy-4-[4-[methyl(propyl)amino]-6-oxopyridazin-1-yl]butanoate.

Molecular Properties

Compound Nameethyl 3-hydroxy-4-[4-[methyl(propyl)amino]-6-oxopyridazin-1-yl]butanoate
PubChem CID114394104
Molecular FormulaC14H23N3O4
Molecular Weight297.36 g/mol
Exact Mass297.17
IUPAC Nameethyl 3-hydroxy-4-[4-[methyl(propyl)amino]-6-oxopyridazin-1-yl]butanoate
SMILESCCCN(C)c1cnn(CC(O)CC(=O)OCC)c(=O)c1
InChIInChI=1S/C14H23N3O4/c1-4-6-16(3)11-7-13(19)17(15-9-11)10-12(18)8-14(20)21-5-2/h7,9,12,18H,4-6,8,10H2,1-3H3
InChIKeyJHEZTJYMFSDEIW-UHFFFAOYSA-N
XLogP0.40
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

Ethyl 3-hydroxy-4-(6-oxopyridazin-1-yl)butanoate
CID 82778551
3-Hydroxy-4-(4-methyl-6-oxopyridazin-1-yl)butanoic acid
CID 106548401
Ethyl 3-hydroxy-4-(4-methyl-6-oxopyridazin-1-yl)butanoate
CID 106548462
3-Hydroxy-4-(6-oxo-4-pyrrolidin-1-ylpyridazin-1-yl)butanoic acid
CID 113579307
4-(4-Morpholin-4-yl-6-oxopyridazin-1-yl)butanoic acid
CID 113579322
4-[4-[Ethyl(methyl)amino]-6-oxopyridazin-1-yl]-3-hydroxybutanoic acid
CID 113579340
Ethyl 3-hydroxy-4-(6-oxo-4-pyrrolidin-1-ylpyridazin-1-yl)butanoate
CID 114393820
Ethyl 4-[4-(dimethylamino)-6-oxopyridazin-1-yl]-3-hydroxybutanoate
CID 114393862
4-[4-(Dimethylamino)-6-oxopyridazin-1-yl]-3-hydroxybutanoic acid
CID 114393863
3-Hydroxy-4-(4-morpholin-4-yl-6-oxopyridazin-1-yl)butanoic acid
CID 114393897
3-Hydroxy-4-(6-oxo-4-piperidin-1-ylpyridazin-1-yl)butanoic acid
CID 114393919
3-Hydroxy-4-[4-(4-methylpiperazin-1-yl)-6-oxopyridazin-1-yl]butanoic acid
CID 114393941

Frequently Asked Questions

What is the IUPAC name of ethyl 3-hydroxy-4-[4-[methyl(propyl)amino]-6-oxopyridazin-1-yl]butanoate?
The IUPAC name of ethyl 3-hydroxy-4-[4-[methyl(propyl)amino]-6-oxopyridazin-1-yl]butanoate (CID 114394104) is ethyl 3-hydroxy-4-[4-[methyl(propyl)amino]-6-oxopyridazin-1-yl]butanoate.
What is the SMILES notation for ethyl 3-hydroxy-4-[4-[methyl(propyl)amino]-6-oxopyridazin-1-yl]butanoate?
The canonical SMILES for ethyl 3-hydroxy-4-[4-[methyl(propyl)amino]-6-oxopyridazin-1-yl]butanoate is CCCN(C)c1cnn(CC(O)CC(=O)OCC)c(=O)c1.
What is the InChIKey of ethyl 3-hydroxy-4-[4-[methyl(propyl)amino]-6-oxopyridazin-1-yl]butanoate?
The InChIKey is JHEZTJYMFSDEIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O4/c1-4-6-16(3)11-7-13(19)17(15-9-11)10-12(18)8-14(20)21-5-2/h7,9,12,18H,4-6,8,10H2,1-3H3.
What are the key properties of ethyl 3-hydroxy-4-[4-[methyl(propyl)amino]-6-oxopyridazin-1-yl]butanoate?
ethyl 3-hydroxy-4-[4-[methyl(propyl)amino]-6-oxopyridazin-1-yl]butanoate has a molecular weight of 297.36 g/mol, XLogP of 0.40, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-hydroxy-4-[4-[methyl(propyl)amino]-6-oxopyridazin-1-yl]butanoate is sourced from PubChem (CID 114394104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).