methyl 3-[(6-oxo-3-pyridin-3-ylpyridazin-1-yl)methyl]benzoate

C18H15N3O3 — CID 90332934

IUPACmethyl 3-[(6-oxo-3-pyridin-3-ylpyridazin-1-yl)methyl]benzoate
SMILESCOC(=O)c1cccc(Cn2nc(-c3cccnc3)ccc2=O)c1
InChIInChI=1S/C18H15N3O3/c1-24-18(23)14-5-2-4-13(10-14)12-21-17(22)8-7-16(20-21)15-6-3-9-19-11-15/h2-11H,12H2,1H3
InChIKeyXPMGNQHJUIWXPN-UHFFFAOYSA-N
MW321.34 g/mol
LogP2.14
Rot. Bonds4

About methyl 3-[(6-oxo-3-pyridin-3-ylpyridazin-1-yl)methyl]benzoate

methyl 3-[(6-oxo-3-pyridin-3-ylpyridazin-1-yl)methyl]benzoate (PubChem CID 90332934) has the molecular formula C18H15N3O3 and a molecular weight of 321.34 g/mol. Its IUPAC name is methyl 3-[(6-oxo-3-pyridin-3-ylpyridazin-1-yl)methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[(6-oxo-3-pyridin-3-ylpyridazin-1-yl)methyl]benzoate
PubChem CID90332934
Molecular FormulaC18H15N3O3
Molecular Weight321.34 g/mol
Exact Mass321.11
IUPAC Namemethyl 3-[(6-oxo-3-pyridin-3-ylpyridazin-1-yl)methyl]benzoate
SMILESCOC(=O)c1cccc(Cn2nc(-c3cccnc3)ccc2=O)c1
InChIInChI=1S/C18H15N3O3/c1-24-18(23)14-5-2-4-13(10-14)12-21-17(22)8-7-16(20-21)15-6-3-9-19-11-15/h2-11H,12H2,1H3
InChIKeyXPMGNQHJUIWXPN-UHFFFAOYSA-N
XLogP2.14
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.34
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(6-oxo-3-pyridin-3-ylpyridazin-1-yl)methyl]benzoate?
The IUPAC name of methyl 3-[(6-oxo-3-pyridin-3-ylpyridazin-1-yl)methyl]benzoate (CID 90332934) is methyl 3-[(6-oxo-3-pyridin-3-ylpyridazin-1-yl)methyl]benzoate.
What is the SMILES notation for methyl 3-[(6-oxo-3-pyridin-3-ylpyridazin-1-yl)methyl]benzoate?
The canonical SMILES for methyl 3-[(6-oxo-3-pyridin-3-ylpyridazin-1-yl)methyl]benzoate is COC(=O)c1cccc(Cn2nc(-c3cccnc3)ccc2=O)c1.
What is the InChIKey of methyl 3-[(6-oxo-3-pyridin-3-ylpyridazin-1-yl)methyl]benzoate?
The InChIKey is XPMGNQHJUIWXPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O3/c1-24-18(23)14-5-2-4-13(10-14)12-21-17(22)8-7-16(20-21)15-6-3-9-19-11-15/h2-11H,12H2,1H3.
What are the key properties of methyl 3-[(6-oxo-3-pyridin-3-ylpyridazin-1-yl)methyl]benzoate?
methyl 3-[(6-oxo-3-pyridin-3-ylpyridazin-1-yl)methyl]benzoate has a molecular weight of 321.34 g/mol, XLogP of 2.14, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(6-oxo-3-pyridin-3-ylpyridazin-1-yl)methyl]benzoate is sourced from PubChem (CID 90332934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).