4-chloro-5-[[4-(2,3-dihydro-1-benzofuran-5-yl)phenyl]methylamino]-2-methylpyridazin-3-one

C20H18ClN3O2 — CID 48934024

IUPAC4-chloro-5-[[4-(2,3-dihydro-1-benzofuran-5-yl)phenyl]methylamino]-2-methylpyridazin-3-one
SMILESCn1ncc(NCc2ccc(-c3ccc4c(c3)CCO4)cc2)c(Cl)c1=O
InChIInChI=1S/C20H18ClN3O2/c1-24-20(25)19(21)17(12-23-24)22-11-13-2-4-14(5-3-13)15-6-7-18-16(10-15)8-9-26-18/h2-7,10,12,22H,8-9,11H2,1H3
InChIKeyDFQSFFLQIIQKAJ-UHFFFAOYSA-N
MW367.84 g/mol
LogP3.65
Rot. Bonds4

About 4-chloro-5-[[4-(2,3-dihydro-1-benzofuran-5-yl)phenyl]methylamino]-2-methylpyridazin-3-one

4-chloro-5-[[4-(2,3-dihydro-1-benzofuran-5-yl)phenyl]methylamino]-2-methylpyridazin-3-one (PubChem CID 48934024) has the molecular formula C20H18ClN3O2 and a molecular weight of 367.84 g/mol. Its IUPAC name is 4-chloro-5-[[4-(2,3-dihydro-1-benzofuran-5-yl)phenyl]methylamino]-2-methylpyridazin-3-one.

Molecular Properties

Compound Name4-chloro-5-[[4-(2,3-dihydro-1-benzofuran-5-yl)phenyl]methylamino]-2-methylpyridazin-3-one
PubChem CID48934024
Molecular FormulaC20H18ClN3O2
Molecular Weight367.84 g/mol
Exact Mass367.11
IUPAC Name4-chloro-5-[[4-(2,3-dihydro-1-benzofuran-5-yl)phenyl]methylamino]-2-methylpyridazin-3-one
SMILESCn1ncc(NCc2ccc(-c3ccc4c(c3)CCO4)cc2)c(Cl)c1=O
InChIInChI=1S/C20H18ClN3O2/c1-24-20(25)19(21)17(12-23-24)22-11-13-2-4-14(5-3-13)15-6-7-18-16(10-15)8-9-26-18/h2-7,10,12,22H,8-9,11H2,1H3
InChIKeyDFQSFFLQIIQKAJ-UHFFFAOYSA-N
XLogP3.65
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.84
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[[4-(2,3-dihydro-1-benzofuran-5-yl)phenyl]methylamino]-2-methylpyridazin-3-one?
The IUPAC name of 4-chloro-5-[[4-(2,3-dihydro-1-benzofuran-5-yl)phenyl]methylamino]-2-methylpyridazin-3-one (CID 48934024) is 4-chloro-5-[[4-(2,3-dihydro-1-benzofuran-5-yl)phenyl]methylamino]-2-methylpyridazin-3-one.
What is the SMILES notation for 4-chloro-5-[[4-(2,3-dihydro-1-benzofuran-5-yl)phenyl]methylamino]-2-methylpyridazin-3-one?
The canonical SMILES for 4-chloro-5-[[4-(2,3-dihydro-1-benzofuran-5-yl)phenyl]methylamino]-2-methylpyridazin-3-one is Cn1ncc(NCc2ccc(-c3ccc4c(c3)CCO4)cc2)c(Cl)c1=O.
What is the InChIKey of 4-chloro-5-[[4-(2,3-dihydro-1-benzofuran-5-yl)phenyl]methylamino]-2-methylpyridazin-3-one?
The InChIKey is DFQSFFLQIIQKAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3O2/c1-24-20(25)19(21)17(12-23-24)22-11-13-2-4-14(5-3-13)15-6-7-18-16(10-15)8-9-26-18/h2-7,10,12,22H,8-9,11H2,1H3.
What are the key properties of 4-chloro-5-[[4-(2,3-dihydro-1-benzofuran-5-yl)phenyl]methylamino]-2-methylpyridazin-3-one?
4-chloro-5-[[4-(2,3-dihydro-1-benzofuran-5-yl)phenyl]methylamino]-2-methylpyridazin-3-one has a molecular weight of 367.84 g/mol, XLogP of 3.65, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[[4-(2,3-dihydro-1-benzofuran-5-yl)phenyl]methylamino]-2-methylpyridazin-3-one is sourced from PubChem (CID 48934024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).