methyl 4-[4-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]butanoylamino]benzoate

C22H20ClN3O4 — CID 16884608

IUPACmethyl 4-[4-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]butanoylamino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CCCn2nc(-c3ccc(Cl)cc3)ccc2=O)cc1
InChIInChI=1S/C22H20ClN3O4/c1-30-22(29)16-6-10-18(11-7-16)24-20(27)3-2-14-26-21(28)13-12-19(25-26)15-4-8-17(23)9-5-15/h4-13H,2-3,14H2,1H3,(H,24,27)
InChIKeyGZUPNJPGUPNXLC-UHFFFAOYSA-N
MW425.87 g/mol
LogP3.77
Rot. Bonds7

About methyl 4-[4-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]butanoylamino]benzoate

methyl 4-[4-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]butanoylamino]benzoate (PubChem CID 16884608) has the molecular formula C22H20ClN3O4 and a molecular weight of 425.87 g/mol. Its IUPAC name is methyl 4-[4-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]butanoylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-[4-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]butanoylamino]benzoate
PubChem CID16884608
Molecular FormulaC22H20ClN3O4
Molecular Weight425.87 g/mol
Exact Mass425.11
IUPAC Namemethyl 4-[4-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]butanoylamino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CCCn2nc(-c3ccc(Cl)cc3)ccc2=O)cc1
InChIInChI=1S/C22H20ClN3O4/c1-30-22(29)16-6-10-18(11-7-16)24-20(27)3-2-14-26-21(28)13-12-19(25-26)15-4-8-17(23)9-5-15/h4-13H,2-3,14H2,1H3,(H,24,27)
InChIKeyGZUPNJPGUPNXLC-UHFFFAOYSA-N
XLogP3.77
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.87
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]butanoylamino]benzoate?
The IUPAC name of methyl 4-[4-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]butanoylamino]benzoate (CID 16884608) is methyl 4-[4-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]butanoylamino]benzoate.
What is the SMILES notation for methyl 4-[4-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]butanoylamino]benzoate?
The canonical SMILES for methyl 4-[4-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]butanoylamino]benzoate is COC(=O)c1ccc(NC(=O)CCCn2nc(-c3ccc(Cl)cc3)ccc2=O)cc1.
What is the InChIKey of methyl 4-[4-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]butanoylamino]benzoate?
The InChIKey is GZUPNJPGUPNXLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN3O4/c1-30-22(29)16-6-10-18(11-7-16)24-20(27)3-2-14-26-21(28)13-12-19(25-26)15-4-8-17(23)9-5-15/h4-13H,2-3,14H2,1H3,(H,24,27).
What are the key properties of methyl 4-[4-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]butanoylamino]benzoate?
methyl 4-[4-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]butanoylamino]benzoate has a molecular weight of 425.87 g/mol, XLogP of 3.77, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]butanoylamino]benzoate is sourced from PubChem (CID 16884608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).