4-bromo-2-methyl-5-[(4-methylthiophen-3-yl)methylamino]pyridazin-3-one

C11H12BrN3OS — CID 114440266

IUPAC4-bromo-2-methyl-5-[(4-methylthiophen-3-yl)methylamino]pyridazin-3-one
SMILESCc1cscc1CNc1cnn(C)c(=O)c1Br
InChIInChI=1S/C11H12BrN3OS/c1-7-5-17-6-8(7)3-13-9-4-14-15(2)11(16)10(9)12/h4-6,13H,3H2,1-2H3
InChIKeyHDPXVFRALYYKKF-UHFFFAOYSA-N
MW314.21 g/mol
LogP2.52
Rot. Bonds3

About 4-bromo-2-methyl-5-[(4-methylthiophen-3-yl)methylamino]pyridazin-3-one

4-bromo-2-methyl-5-[(4-methylthiophen-3-yl)methylamino]pyridazin-3-one (PubChem CID 114440266) has the molecular formula C11H12BrN3OS and a molecular weight of 314.21 g/mol. Its IUPAC name is 4-bromo-2-methyl-5-[(4-methylthiophen-3-yl)methylamino]pyridazin-3-one.

Molecular Properties

Compound Name4-bromo-2-methyl-5-[(4-methylthiophen-3-yl)methylamino]pyridazin-3-one
PubChem CID114440266
Molecular FormulaC11H12BrN3OS
Molecular Weight314.21 g/mol
Exact Mass312.99
IUPAC Name4-bromo-2-methyl-5-[(4-methylthiophen-3-yl)methylamino]pyridazin-3-one
SMILESCc1cscc1CNc1cnn(C)c(=O)c1Br
InChIInChI=1S/C11H12BrN3OS/c1-7-5-17-6-8(7)3-13-9-4-14-15(2)11(16)10(9)12/h4-6,13H,3H2,1-2H3
InChIKeyHDPXVFRALYYKKF-UHFFFAOYSA-N
XLogP2.52
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.21
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-bromo-2-(2-methoxyethyl)-5-[(4-methylthiophen-3-yl)methylamino]pyridazin-3-one
CID 114440270
4-bromo-2-methyl-5-[(4-methyl-1,3-thiazol-2-yl)methylamino]pyridazin-3-one
CID 115624005
4-bromo-5-[[2-(ethoxymethyl)phenyl]methylamino]-2-methylpyridazin-3-one
CID 115624032
4-bromo-5-[(5-ethylthiophen-2-yl)methylamino]-2-methylpyridazin-3-one
CID 113235061
4-bromo-2-methyl-5-[(1-methylpyrazol-4-yl)methylamino]pyridazin-3-one
CID 115624125
4-bromo-5-[(5-chlorothiophen-2-yl)methylamino]-2-methylpyridazin-3-one
CID 113235057
4-bromo-2-methyl-5-(2H-tetrazol-5-ylmethylamino)pyridazin-3-one
CID 115624220
4-bromo-2-methyl-5-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]pyridazin-3-one
CID 113243855
4-bromo-5-[(1,5-dimethylpyrazol-4-yl)methylamino]-2-propan-2-ylpyridazin-3-one
CID 106048170
4-bromo-2-methyl-5-(1H-pyrazol-5-ylmethylamino)pyridazin-3-one
CID 84583923
4-bromo-5-[(3-ethyl-2-pyridinyl)methylamino]-2-methylpyridazin-3-one
CID 114440933
4-bromo-2-methyl-5-[[2-(morpholin-4-ylmethyl)phenyl]methylamino]pyridazin-3-one
CID 133303007

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-methyl-5-[(4-methylthiophen-3-yl)methylamino]pyridazin-3-one?
The IUPAC name of 4-bromo-2-methyl-5-[(4-methylthiophen-3-yl)methylamino]pyridazin-3-one (CID 114440266) is 4-bromo-2-methyl-5-[(4-methylthiophen-3-yl)methylamino]pyridazin-3-one.
What is the SMILES notation for 4-bromo-2-methyl-5-[(4-methylthiophen-3-yl)methylamino]pyridazin-3-one?
The canonical SMILES for 4-bromo-2-methyl-5-[(4-methylthiophen-3-yl)methylamino]pyridazin-3-one is Cc1cscc1CNc1cnn(C)c(=O)c1Br.
What is the InChIKey of 4-bromo-2-methyl-5-[(4-methylthiophen-3-yl)methylamino]pyridazin-3-one?
The InChIKey is HDPXVFRALYYKKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrN3OS/c1-7-5-17-6-8(7)3-13-9-4-14-15(2)11(16)10(9)12/h4-6,13H,3H2,1-2H3.
What are the key properties of 4-bromo-2-methyl-5-[(4-methylthiophen-3-yl)methylamino]pyridazin-3-one?
4-bromo-2-methyl-5-[(4-methylthiophen-3-yl)methylamino]pyridazin-3-one has a molecular weight of 314.21 g/mol, XLogP of 2.52, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-methyl-5-[(4-methylthiophen-3-yl)methylamino]pyridazin-3-one is sourced from PubChem (CID 114440266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).