4-chloro-5-[1-(5-methoxy-3-methyl-1-benzofuran-2-yl)ethylamino]-2-methylpyridazin-3-one

C17H18ClN3O3 — CID 133291939

IUPAC4-chloro-5-[1-(5-methoxy-3-methyl-1-benzofuran-2-yl)ethylamino]-2-methylpyridazin-3-one
SMILESCOc1ccc2oc(C(C)Nc3cnn(C)c(=O)c3Cl)c(C)c2c1
InChIInChI=1S/C17H18ClN3O3/c1-9-12-7-11(23-4)5-6-14(12)24-16(9)10(2)20-13-8-19-21(3)17(22)15(13)18/h5-8,10,20H,1-4H3
InChIKeyAUQOGEPUGDCHRP-UHFFFAOYSA-N
MW347.80 g/mol
LogP3.67
Rot. Bonds4

About 4-chloro-5-[1-(5-methoxy-3-methyl-1-benzofuran-2-yl)ethylamino]-2-methylpyridazin-3-one

4-chloro-5-[1-(5-methoxy-3-methyl-1-benzofuran-2-yl)ethylamino]-2-methylpyridazin-3-one (PubChem CID 133291939) has the molecular formula C17H18ClN3O3 and a molecular weight of 347.80 g/mol. Its IUPAC name is 4-chloro-5-[1-(5-methoxy-3-methyl-1-benzofuran-2-yl)ethylamino]-2-methylpyridazin-3-one.

Molecular Properties

Compound Name4-chloro-5-[1-(5-methoxy-3-methyl-1-benzofuran-2-yl)ethylamino]-2-methylpyridazin-3-one
PubChem CID133291939
Molecular FormulaC17H18ClN3O3
Molecular Weight347.80 g/mol
Exact Mass347.10
IUPAC Name4-chloro-5-[1-(5-methoxy-3-methyl-1-benzofuran-2-yl)ethylamino]-2-methylpyridazin-3-one
SMILESCOc1ccc2oc(C(C)Nc3cnn(C)c(=O)c3Cl)c(C)c2c1
InChIInChI=1S/C17H18ClN3O3/c1-9-12-7-11(23-4)5-6-14(12)24-16(9)10(2)20-13-8-19-21(3)17(22)15(13)18/h5-8,10,20H,1-4H3
InChIKeyAUQOGEPUGDCHRP-UHFFFAOYSA-N
XLogP3.67
TPSA69.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.80
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[1-(5-methoxy-3-methyl-1-benzofuran-2-yl)ethylamino]-2-methylpyridazin-3-one?
The IUPAC name of 4-chloro-5-[1-(5-methoxy-3-methyl-1-benzofuran-2-yl)ethylamino]-2-methylpyridazin-3-one (CID 133291939) is 4-chloro-5-[1-(5-methoxy-3-methyl-1-benzofuran-2-yl)ethylamino]-2-methylpyridazin-3-one.
What is the SMILES notation for 4-chloro-5-[1-(5-methoxy-3-methyl-1-benzofuran-2-yl)ethylamino]-2-methylpyridazin-3-one?
The canonical SMILES for 4-chloro-5-[1-(5-methoxy-3-methyl-1-benzofuran-2-yl)ethylamino]-2-methylpyridazin-3-one is COc1ccc2oc(C(C)Nc3cnn(C)c(=O)c3Cl)c(C)c2c1.
What is the InChIKey of 4-chloro-5-[1-(5-methoxy-3-methyl-1-benzofuran-2-yl)ethylamino]-2-methylpyridazin-3-one?
The InChIKey is AUQOGEPUGDCHRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3O3/c1-9-12-7-11(23-4)5-6-14(12)24-16(9)10(2)20-13-8-19-21(3)17(22)15(13)18/h5-8,10,20H,1-4H3.
What are the key properties of 4-chloro-5-[1-(5-methoxy-3-methyl-1-benzofuran-2-yl)ethylamino]-2-methylpyridazin-3-one?
4-chloro-5-[1-(5-methoxy-3-methyl-1-benzofuran-2-yl)ethylamino]-2-methylpyridazin-3-one has a molecular weight of 347.80 g/mol, XLogP of 3.67, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[1-(5-methoxy-3-methyl-1-benzofuran-2-yl)ethylamino]-2-methylpyridazin-3-one is sourced from PubChem (CID 133291939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).