4-bromo-5-[(4-chlorophenyl)methylamino]-2-propan-2-ylpyridazin-3-one

C14H15BrClN3O — CID 114431125

IUPAC4-bromo-5-[(4-chlorophenyl)methylamino]-2-propan-2-ylpyridazin-3-one
SMILESCC(C)n1ncc(NCc2ccc(Cl)cc2)c(Br)c1=O
InChIInChI=1S/C14H15BrClN3O/c1-9(2)19-14(20)13(15)12(8-18-19)17-7-10-3-5-11(16)6-4-10/h3-6,8-9,17H,7H2,1-2H3
InChIKeyHTVBPJXLLNXVPQ-UHFFFAOYSA-N
MW356.65 g/mol
LogP3.85
Rot. Bonds4

About 4-bromo-5-[(4-chlorophenyl)methylamino]-2-propan-2-ylpyridazin-3-one

4-bromo-5-[(4-chlorophenyl)methylamino]-2-propan-2-ylpyridazin-3-one (PubChem CID 114431125) has the molecular formula C14H15BrClN3O and a molecular weight of 356.65 g/mol. Its IUPAC name is 4-bromo-5-[(4-chlorophenyl)methylamino]-2-propan-2-ylpyridazin-3-one.

Molecular Properties

Compound Name4-bromo-5-[(4-chlorophenyl)methylamino]-2-propan-2-ylpyridazin-3-one
PubChem CID114431125
Molecular FormulaC14H15BrClN3O
Molecular Weight356.65 g/mol
Exact Mass355.01
IUPAC Name4-bromo-5-[(4-chlorophenyl)methylamino]-2-propan-2-ylpyridazin-3-one
SMILESCC(C)n1ncc(NCc2ccc(Cl)cc2)c(Br)c1=O
InChIInChI=1S/C14H15BrClN3O/c1-9(2)19-14(20)13(15)12(8-18-19)17-7-10-3-5-11(16)6-4-10/h3-6,8-9,17H,7H2,1-2H3
InChIKeyHTVBPJXLLNXVPQ-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

5-[(4-bromophenyl)methylamino]-4-chloro-2-propan-2-ylpyridazin-3-one
CID 114432680
4-bromo-5-[(5-chlorothiophen-2-yl)methylamino]-2-propan-2-ylpyridazin-3-one
CID 114438575
4-bromo-5-(2,2-dimethylpropylamino)-2-propan-2-ylpyridazin-3-one
CID 114434796
4-bromo-2-propan-2-yl-5-(prop-2-ynylamino)pyridazin-3-one
CID 114436905
4-bromo-5-(1,2-oxazol-5-ylmethylamino)-2-propan-2-ylpyridazin-3-one
CID 106419135
4-chloro-5-[(4-methoxyphenyl)methylamino]-2-propan-2-ylpyridazin-3-one
CID 114432209
4-bromo-5-[(4-chlorophenyl)methylamino]-2-prop-2-enylpyridazin-3-one
CID 114431095
5-(3-aminopropylamino)-4-bromo-2-propan-2-ylpyridazin-3-one
CID 114444481
4-bromo-5-[(4-chlorophenyl)methylamino]-2-(cyclopropylmethyl)pyridazin-3-one
CID 114431110
4-bromo-5-[(1,5-dimethylpyrazol-4-yl)methylamino]-2-propan-2-ylpyridazin-3-one
CID 106048170
4-bromo-5-[(2-methyl-1,3-thiazol-4-yl)methylamino]-2-propan-2-ylpyridazin-3-one
CID 114435063
4-bromo-5-[(2-ethyl-2-hydroxybutyl)amino]-2-propan-2-ylpyridazin-3-one
CID 114439279

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-[(4-chlorophenyl)methylamino]-2-propan-2-ylpyridazin-3-one?
The IUPAC name of 4-bromo-5-[(4-chlorophenyl)methylamino]-2-propan-2-ylpyridazin-3-one (CID 114431125) is 4-bromo-5-[(4-chlorophenyl)methylamino]-2-propan-2-ylpyridazin-3-one.
What is the SMILES notation for 4-bromo-5-[(4-chlorophenyl)methylamino]-2-propan-2-ylpyridazin-3-one?
The canonical SMILES for 4-bromo-5-[(4-chlorophenyl)methylamino]-2-propan-2-ylpyridazin-3-one is CC(C)n1ncc(NCc2ccc(Cl)cc2)c(Br)c1=O.
What is the InChIKey of 4-bromo-5-[(4-chlorophenyl)methylamino]-2-propan-2-ylpyridazin-3-one?
The InChIKey is HTVBPJXLLNXVPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrClN3O/c1-9(2)19-14(20)13(15)12(8-18-19)17-7-10-3-5-11(16)6-4-10/h3-6,8-9,17H,7H2,1-2H3.
What are the key properties of 4-bromo-5-[(4-chlorophenyl)methylamino]-2-propan-2-ylpyridazin-3-one?
4-bromo-5-[(4-chlorophenyl)methylamino]-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 4-bromo-5-[(4-chlorophenyl)methylamino]-2-propan-2-ylpyridazin-3-one is sourced from PubChem (CID 114431125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).