ethyl 2-[4-chloro-5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-6-oxopyridazin-1-yl]acetate

C15H22ClN3O5 — CID 162727476

IUPACethyl 2-[4-chloro-5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-6-oxopyridazin-1-yl]acetate
SMILESCCOC(=O)Cn1ncc(Cl)c(CN(C)C(=O)OC(C)(C)C)c1=O
InChIInChI=1S/C15H22ClN3O5/c1-6-23-12(20)9-19-13(21)10(11(16)7-17-19)8-18(5)14(22)24-15(2,3)4/h7H,6,8-9H2,1-5H3
InChIKeyJJXWNVUKWGHGKZ-UHFFFAOYSA-N
MW359.81 g/mol
LogP1.83
Rot. Bonds5

About ethyl 2-[4-chloro-5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-6-oxopyridazin-1-yl]acetate

ethyl 2-[4-chloro-5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-6-oxopyridazin-1-yl]acetate (PubChem CID 162727476) has the molecular formula C15H22ClN3O5 and a molecular weight of 359.81 g/mol. Its IUPAC name is ethyl 2-[4-chloro-5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-6-oxopyridazin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-chloro-5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-6-oxopyridazin-1-yl]acetate
PubChem CID162727476
Molecular FormulaC15H22ClN3O5
Molecular Weight359.81 g/mol
Exact Mass359.12
IUPAC Nameethyl 2-[4-chloro-5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-6-oxopyridazin-1-yl]acetate
SMILESCCOC(=O)Cn1ncc(Cl)c(CN(C)C(=O)OC(C)(C)C)c1=O
InChIInChI=1S/C15H22ClN3O5/c1-6-23-12(20)9-19-13(21)10(11(16)7-17-19)8-18(5)14(22)24-15(2,3)4/h7H,6,8-9H2,1-5H3
InChIKeyJJXWNVUKWGHGKZ-UHFFFAOYSA-N
XLogP1.83
TPSA90.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.81
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[4-chloro-5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-6-oxopyridazin-1-yl]acetate with MolForge

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Related Compounds

Ethyl 2-[5-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-chloro-6-oxopyridazin-1-yl]acetate
CID 162727180
Ethyl 2-(4-chloro-5-methyl-6-oxopyridazin-1-yl)acetate
CID 162727198
Methyl 2-(4-chloro-5-formyl-6-oxopyridazin-1-yl)acetate
CID 162727368
Ethyl 2-[4-chloro-5-(methylaminomethyl)-6-oxopyridazin-1-yl]acetate
CID 162727457
Ethyl 2-[5-[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-4-chloro-6-oxopyridazin-1-yl]acetate
CID 162727619
Ethyl 2-(4-chloro-5-methyl-6-oxopyridazin-1-yl)propanoate
CID 162727903
Ethyl 2-[4-chloro-5-[(dimethylamino)methyl]-6-oxopyridazin-1-yl]acetate
CID 162727969
2-[5-[[Bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-chloro-6-oxopyridazin-1-yl]acetic acid
CID 162728052
Ethyl 2-[5-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-chloro-6-oxopyridazin-1-yl]propanoate
CID 162728056
2-[4-Chloro-5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-6-oxopyridazin-1-yl]acetic acid
CID 162728143
2-[5-[[Bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-chloro-6-oxopyridazin-1-yl]propanoic acid
CID 162728163

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-chloro-5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-6-oxopyridazin-1-yl]acetate?
The IUPAC name of ethyl 2-[4-chloro-5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-6-oxopyridazin-1-yl]acetate (CID 162727476) is ethyl 2-[4-chloro-5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-6-oxopyridazin-1-yl]acetate.
What is the SMILES notation for ethyl 2-[4-chloro-5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-6-oxopyridazin-1-yl]acetate?
The canonical SMILES for ethyl 2-[4-chloro-5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-6-oxopyridazin-1-yl]acetate is CCOC(=O)Cn1ncc(Cl)c(CN(C)C(=O)OC(C)(C)C)c1=O.
What is the InChIKey of ethyl 2-[4-chloro-5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-6-oxopyridazin-1-yl]acetate?
The InChIKey is JJXWNVUKWGHGKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClN3O5/c1-6-23-12(20)9-19-13(21)10(11(16)7-17-19)8-18(5)14(22)24-15(2,3)4/h7H,6,8-9H2,1-5H3.
What are the key properties of ethyl 2-[4-chloro-5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-6-oxopyridazin-1-yl]acetate?
ethyl 2-[4-chloro-5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-6-oxopyridazin-1-yl]acetate has a molecular weight of 359.81 g/mol, XLogP of 1.83, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-chloro-5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-6-oxopyridazin-1-yl]acetate is sourced from PubChem (CID 162727476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).