5-[[1-(3-bromophenyl)cyclobutyl]methylamino]-4-chloro-2-methylpyridazin-3-one

C16H17BrClN3O — CID 133271607

IUPAC5-[[1-(3-bromophenyl)cyclobutyl]methylamino]-4-chloro-2-methylpyridazin-3-one
SMILESCn1ncc(NCC2(c3cccc(Br)c3)CCC2)c(Cl)c1=O
InChIInChI=1S/C16H17BrClN3O/c1-21-15(22)14(18)13(9-20-21)19-10-16(6-3-7-16)11-4-2-5-12(17)8-11/h2,4-5,8-9,19H,3,6-7,10H2,1H3
InChIKeyRDGGCKRAFGWYQR-UHFFFAOYSA-N
MW382.69 g/mol
LogP3.73
Rot. Bonds4

About 5-[[1-(3-bromophenyl)cyclobutyl]methylamino]-4-chloro-2-methylpyridazin-3-one

5-[[1-(3-bromophenyl)cyclobutyl]methylamino]-4-chloro-2-methylpyridazin-3-one (PubChem CID 133271607) has the molecular formula C16H17BrClN3O and a molecular weight of 382.69 g/mol. Its IUPAC name is 5-[[1-(3-bromophenyl)cyclobutyl]methylamino]-4-chloro-2-methylpyridazin-3-one.

Molecular Properties

Compound Name5-[[1-(3-bromophenyl)cyclobutyl]methylamino]-4-chloro-2-methylpyridazin-3-one
PubChem CID133271607
Molecular FormulaC16H17BrClN3O
Molecular Weight382.69 g/mol
Exact Mass381.02
IUPAC Name5-[[1-(3-bromophenyl)cyclobutyl]methylamino]-4-chloro-2-methylpyridazin-3-one
SMILESCn1ncc(NCC2(c3cccc(Br)c3)CCC2)c(Cl)c1=O
InChIInChI=1S/C16H17BrClN3O/c1-21-15(22)14(18)13(9-20-21)19-10-16(6-3-7-16)11-4-2-5-12(17)8-11/h2,4-5,8-9,19H,3,6-7,10H2,1H3
InChIKeyRDGGCKRAFGWYQR-UHFFFAOYSA-N
XLogP3.73
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.69
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[[1-(3-bromophenyl)cyclobutyl]methylamino]-4-chloro-2-methylpyridazin-3-one?
The IUPAC name of 5-[[1-(3-bromophenyl)cyclobutyl]methylamino]-4-chloro-2-methylpyridazin-3-one (CID 133271607) is 5-[[1-(3-bromophenyl)cyclobutyl]methylamino]-4-chloro-2-methylpyridazin-3-one.
What is the SMILES notation for 5-[[1-(3-bromophenyl)cyclobutyl]methylamino]-4-chloro-2-methylpyridazin-3-one?
The canonical SMILES for 5-[[1-(3-bromophenyl)cyclobutyl]methylamino]-4-chloro-2-methylpyridazin-3-one is Cn1ncc(NCC2(c3cccc(Br)c3)CCC2)c(Cl)c1=O.
What is the InChIKey of 5-[[1-(3-bromophenyl)cyclobutyl]methylamino]-4-chloro-2-methylpyridazin-3-one?
The InChIKey is RDGGCKRAFGWYQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrClN3O/c1-21-15(22)14(18)13(9-20-21)19-10-16(6-3-7-16)11-4-2-5-12(17)8-11/h2,4-5,8-9,19H,3,6-7,10H2,1H3.
What are the key properties of 5-[[1-(3-bromophenyl)cyclobutyl]methylamino]-4-chloro-2-methylpyridazin-3-one?
5-[[1-(3-bromophenyl)cyclobutyl]methylamino]-4-chloro-2-methylpyridazin-3-one has a molecular weight of 382.69 g/mol, XLogP of 3.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-(3-bromophenyl)cyclobutyl]methylamino]-4-chloro-2-methylpyridazin-3-one is sourced from PubChem (CID 133271607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).