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

C12H13BrClN3OS — CID 114438575

IUPAC4-bromo-5-[(5-chlorothiophen-2-yl)methylamino]-2-propan-2-ylpyridazin-3-one
SMILESCC(C)n1ncc(NCc2ccc(Cl)s2)c(Br)c1=O
InChIInChI=1S/C12H13BrClN3OS/c1-7(2)17-12(18)11(13)9(6-16-17)15-5-8-3-4-10(14)19-8/h3-4,6-7,15H,5H2,1-2H3
InChIKeyIUKZTHMMWKYXOM-UHFFFAOYSA-N
MW362.68 g/mol
LogP3.91
Rot. Bonds4

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

4-bromo-5-[(5-chlorothiophen-2-yl)methylamino]-2-propan-2-ylpyridazin-3-one (PubChem CID 114438575) has the molecular formula C12H13BrClN3OS and a molecular weight of 362.68 g/mol. Its IUPAC name is 4-bromo-5-[(5-chlorothiophen-2-yl)methylamino]-2-propan-2-ylpyridazin-3-one.

Molecular Properties

Compound Name4-bromo-5-[(5-chlorothiophen-2-yl)methylamino]-2-propan-2-ylpyridazin-3-one
PubChem CID114438575
Molecular FormulaC12H13BrClN3OS
Molecular Weight362.68 g/mol
Exact Mass360.97
IUPAC Name4-bromo-5-[(5-chlorothiophen-2-yl)methylamino]-2-propan-2-ylpyridazin-3-one
SMILESCC(C)n1ncc(NCc2ccc(Cl)s2)c(Br)c1=O
InChIInChI=1S/C12H13BrClN3OS/c1-7(2)17-12(18)11(13)9(6-16-17)15-5-8-3-4-10(14)19-8/h3-4,6-7,15H,5H2,1-2H3
InChIKeyIUKZTHMMWKYXOM-UHFFFAOYSA-N
XLogP3.91
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.68
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-bromo-5-[(5-chlorothiophen-2-yl)methylamino]-2-methylpyridazin-3-one
CID 113235057
4-bromo-5-[(4-chlorophenyl)methylamino]-2-propan-2-ylpyridazin-3-one
CID 114431125
4-bromo-5-(1,2-oxazol-5-ylmethylamino)-2-propan-2-ylpyridazin-3-one
CID 106419135
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-[(2-methyl-1,3-thiazol-4-yl)methylamino]-2-propan-2-ylpyridazin-3-one
CID 114435063
4-bromo-5-[(1,5-dimethylpyrazol-4-yl)methylamino]-2-propan-2-ylpyridazin-3-one
CID 106048170
5-(3-aminopropylamino)-4-bromo-2-propan-2-ylpyridazin-3-one
CID 114444481
5-[(4-bromophenyl)methylamino]-4-chloro-2-propan-2-ylpyridazin-3-one
CID 114432680
4-bromo-5-[(2-ethyl-2-hydroxybutyl)amino]-2-propan-2-ylpyridazin-3-one
CID 114439279
4-bromo-5-[(5-ethylthiophen-2-yl)methylamino]-2-methylpyridazin-3-one
CID 113235061
4-bromo-2-propan-2-yl-5-(5,5,5-trifluoropentylamino)pyridazin-3-one
CID 114440849

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-[(5-chlorothiophen-2-yl)methylamino]-2-propan-2-ylpyridazin-3-one?
The IUPAC name of 4-bromo-5-[(5-chlorothiophen-2-yl)methylamino]-2-propan-2-ylpyridazin-3-one (CID 114438575) is 4-bromo-5-[(5-chlorothiophen-2-yl)methylamino]-2-propan-2-ylpyridazin-3-one.
What is the SMILES notation for 4-bromo-5-[(5-chlorothiophen-2-yl)methylamino]-2-propan-2-ylpyridazin-3-one?
The canonical SMILES for 4-bromo-5-[(5-chlorothiophen-2-yl)methylamino]-2-propan-2-ylpyridazin-3-one is CC(C)n1ncc(NCc2ccc(Cl)s2)c(Br)c1=O.
What is the InChIKey of 4-bromo-5-[(5-chlorothiophen-2-yl)methylamino]-2-propan-2-ylpyridazin-3-one?
The InChIKey is IUKZTHMMWKYXOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrClN3OS/c1-7(2)17-12(18)11(13)9(6-16-17)15-5-8-3-4-10(14)19-8/h3-4,6-7,15H,5H2,1-2H3.
What are the key properties of 4-bromo-5-[(5-chlorothiophen-2-yl)methylamino]-2-propan-2-ylpyridazin-3-one?
4-bromo-5-[(5-chlorothiophen-2-yl)methylamino]-2-propan-2-ylpyridazin-3-one has a molecular weight of 362.68 g/mol, XLogP of 3.91, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-[(5-chlorothiophen-2-yl)methylamino]-2-propan-2-ylpyridazin-3-one is sourced from PubChem (CID 114438575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).