methyl 4-[4-(2-acetamidoethylamino)-5-chloro-6-oxopyridazin-1-yl]benzoate

C16H17ClN4O4 — CID 47020590

IUPACmethyl 4-[4-(2-acetamidoethylamino)-5-chloro-6-oxopyridazin-1-yl]benzoate
SMILESCOC(=O)c1ccc(-n2ncc(NCCNC(C)=O)c(Cl)c2=O)cc1
InChIInChI=1S/C16H17ClN4O4/c1-10(22)18-7-8-19-13-9-20-21(15(23)14(13)17)12-5-3-11(4-6-12)16(24)25-2/h3-6,9,19H,7-8H2,1-2H3,(H,18,22)
InChIKeyKRZPCGJLFCKRKA-UHFFFAOYSA-N
MW364.79 g/mol
LogP1.22
Rot. Bonds6

About methyl 4-[4-(2-acetamidoethylamino)-5-chloro-6-oxopyridazin-1-yl]benzoate

methyl 4-[4-(2-acetamidoethylamino)-5-chloro-6-oxopyridazin-1-yl]benzoate (PubChem CID 47020590) has the molecular formula C16H17ClN4O4 and a molecular weight of 364.79 g/mol. Its IUPAC name is methyl 4-[4-(2-acetamidoethylamino)-5-chloro-6-oxopyridazin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[4-(2-acetamidoethylamino)-5-chloro-6-oxopyridazin-1-yl]benzoate
PubChem CID47020590
Molecular FormulaC16H17ClN4O4
Molecular Weight364.79 g/mol
Exact Mass364.09
IUPAC Namemethyl 4-[4-(2-acetamidoethylamino)-5-chloro-6-oxopyridazin-1-yl]benzoate
SMILESCOC(=O)c1ccc(-n2ncc(NCCNC(C)=O)c(Cl)c2=O)cc1
InChIInChI=1S/C16H17ClN4O4/c1-10(22)18-7-8-19-13-9-20-21(15(23)14(13)17)12-5-3-11(4-6-12)16(24)25-2/h3-6,9,19H,7-8H2,1-2H3,(H,18,22)
InChIKeyKRZPCGJLFCKRKA-UHFFFAOYSA-N
XLogP1.22
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.79
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(2-acetamidoethylamino)-5-chloro-6-oxopyridazin-1-yl]benzoate?
The IUPAC name of methyl 4-[4-(2-acetamidoethylamino)-5-chloro-6-oxopyridazin-1-yl]benzoate (CID 47020590) is methyl 4-[4-(2-acetamidoethylamino)-5-chloro-6-oxopyridazin-1-yl]benzoate.
What is the SMILES notation for methyl 4-[4-(2-acetamidoethylamino)-5-chloro-6-oxopyridazin-1-yl]benzoate?
The canonical SMILES for methyl 4-[4-(2-acetamidoethylamino)-5-chloro-6-oxopyridazin-1-yl]benzoate is COC(=O)c1ccc(-n2ncc(NCCNC(C)=O)c(Cl)c2=O)cc1.
What is the InChIKey of methyl 4-[4-(2-acetamidoethylamino)-5-chloro-6-oxopyridazin-1-yl]benzoate?
The InChIKey is KRZPCGJLFCKRKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN4O4/c1-10(22)18-7-8-19-13-9-20-21(15(23)14(13)17)12-5-3-11(4-6-12)16(24)25-2/h3-6,9,19H,7-8H2,1-2H3,(H,18,22).
What are the key properties of methyl 4-[4-(2-acetamidoethylamino)-5-chloro-6-oxopyridazin-1-yl]benzoate?
methyl 4-[4-(2-acetamidoethylamino)-5-chloro-6-oxopyridazin-1-yl]benzoate has a molecular weight of 364.79 g/mol, XLogP of 1.22, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(2-acetamidoethylamino)-5-chloro-6-oxopyridazin-1-yl]benzoate is sourced from PubChem (CID 47020590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).