5-[(4-bromophenyl)methylamino]-4-chloro-2-propan-2-ylpyridazin-3-one

C14H15BrClN3O — CID 114432680

IUPAC5-[(4-bromophenyl)methylamino]-4-chloro-2-propan-2-ylpyridazin-3-one
SMILESCC(C)n1ncc(NCc2ccc(Br)cc2)c(Cl)c1=O
InChIInChI=1S/C14H15BrClN3O/c1-9(2)19-14(20)13(16)12(8-18-19)17-7-10-3-5-11(15)6-4-10/h3-6,8-9,17H,7H2,1-2H3
InChIKeyLWRARBQMWLHIPJ-UHFFFAOYSA-N
MW356.65 g/mol
LogP3.85
Rot. Bonds4

About 5-[(4-bromophenyl)methylamino]-4-chloro-2-propan-2-ylpyridazin-3-one

5-[(4-bromophenyl)methylamino]-4-chloro-2-propan-2-ylpyridazin-3-one (PubChem CID 114432680) has the molecular formula C14H15BrClN3O and a molecular weight of 356.65 g/mol. Its IUPAC name is 5-[(4-bromophenyl)methylamino]-4-chloro-2-propan-2-ylpyridazin-3-one.

Molecular Properties

Compound Name5-[(4-bromophenyl)methylamino]-4-chloro-2-propan-2-ylpyridazin-3-one
PubChem CID114432680
Molecular FormulaC14H15BrClN3O
Molecular Weight356.65 g/mol
Exact Mass355.01
IUPAC Name5-[(4-bromophenyl)methylamino]-4-chloro-2-propan-2-ylpyridazin-3-one
SMILESCC(C)n1ncc(NCc2ccc(Br)cc2)c(Cl)c1=O
InChIInChI=1S/C14H15BrClN3O/c1-9(2)19-14(20)13(16)12(8-18-19)17-7-10-3-5-11(15)6-4-10/h3-6,8-9,17H,7H2,1-2H3
InChIKeyLWRARBQMWLHIPJ-UHFFFAOYSA-N
XLogP3.85
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.65
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-chloro-5-[(4-methoxyphenyl)methylamino]-2-propan-2-ylpyridazin-3-one
CID 114432209
4-bromo-5-[(4-chlorophenyl)methylamino]-2-propan-2-ylpyridazin-3-one
CID 114431125
4-chloro-5-[(3,4-diethoxyphenyl)methylamino]-2-propan-2-ylpyridazin-3-one
CID 19903163
4-chloro-5-(2-methylpropylamino)-2-propan-2-ylpyridazin-3-one
CID 114431553
4-chloro-2-propan-2-yl-5-(1H-pyrazol-5-ylmethylamino)pyridazin-3-one
CID 114435097
4-chloro-5-[(5-methylfuran-2-yl)methylamino]-2-propan-2-ylpyridazin-3-one
CID 114437125
5-(butylamino)-4-chloro-2-propan-2-ylpyridazin-3-one
CID 114432150
5-[[(E)-4-aminobut-2-enyl]amino]-4-chloro-2-propan-2-ylpyridazin-3-one
CID 114447233
4-chloro-5-[(1,5-dimethylpyrazol-4-yl)methylamino]-2-propan-2-ylpyridazin-3-one
CID 106048168
4-chloro-5-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]-2-propan-2-ylpyridazin-3-one
CID 114434377
5-[(2-amino-2-ethylbutyl)amino]-4-chloro-2-propan-2-ylpyridazin-3-one
CID 114446774
4-chloro-5-[[1-(hydroxymethyl)cyclopropyl]methylamino]-2-propan-2-ylpyridazin-3-one
CID 114440791

Frequently Asked Questions

What is the IUPAC name of 5-[(4-bromophenyl)methylamino]-4-chloro-2-propan-2-ylpyridazin-3-one?
The IUPAC name of 5-[(4-bromophenyl)methylamino]-4-chloro-2-propan-2-ylpyridazin-3-one (CID 114432680) is 5-[(4-bromophenyl)methylamino]-4-chloro-2-propan-2-ylpyridazin-3-one.
What is the SMILES notation for 5-[(4-bromophenyl)methylamino]-4-chloro-2-propan-2-ylpyridazin-3-one?
The canonical SMILES for 5-[(4-bromophenyl)methylamino]-4-chloro-2-propan-2-ylpyridazin-3-one is CC(C)n1ncc(NCc2ccc(Br)cc2)c(Cl)c1=O.
What is the InChIKey of 5-[(4-bromophenyl)methylamino]-4-chloro-2-propan-2-ylpyridazin-3-one?
The InChIKey is LWRARBQMWLHIPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrClN3O/c1-9(2)19-14(20)13(16)12(8-18-19)17-7-10-3-5-11(15)6-4-10/h3-6,8-9,17H,7H2,1-2H3.
What are the key properties of 5-[(4-bromophenyl)methylamino]-4-chloro-2-propan-2-ylpyridazin-3-one?
5-[(4-bromophenyl)methylamino]-4-chloro-2-propan-2-ylpyridazin-3-one has a molecular weight of 356.65 g/mol, XLogP of 3.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-bromophenyl)methylamino]-4-chloro-2-propan-2-ylpyridazin-3-one is sourced from PubChem (CID 114432680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).