4-bromo-5-[[2-(hydroxymethyl)cyclopentyl]amino]-2-methylpyridazin-3-one

C11H16BrN3O2 — CID 113243966

IUPAC4-bromo-5-[[2-(hydroxymethyl)cyclopentyl]amino]-2-methylpyridazin-3-one
SMILESCn1ncc(NC2CCCC2CO)c(Br)c1=O
InChIInChI=1S/C11H16BrN3O2/c1-15-11(17)10(12)9(5-13-15)14-8-4-2-3-7(8)6-16/h5,7-8,14,16H,2-4,6H2,1H3
InChIKeyRKLLJTSTVLELPY-UHFFFAOYSA-N
MW302.17 g/mol
LogP1.12
Rot. Bonds3

About 4-bromo-5-[[2-(hydroxymethyl)cyclopentyl]amino]-2-methylpyridazin-3-one

4-bromo-5-[[2-(hydroxymethyl)cyclopentyl]amino]-2-methylpyridazin-3-one (PubChem CID 113243966) has the molecular formula C11H16BrN3O2 and a molecular weight of 302.17 g/mol. Its IUPAC name is 4-bromo-5-[[2-(hydroxymethyl)cyclopentyl]amino]-2-methylpyridazin-3-one.

Molecular Properties

Compound Name4-bromo-5-[[2-(hydroxymethyl)cyclopentyl]amino]-2-methylpyridazin-3-one
PubChem CID113243966
Molecular FormulaC11H16BrN3O2
Molecular Weight302.17 g/mol
Exact Mass301.04
IUPAC Name4-bromo-5-[[2-(hydroxymethyl)cyclopentyl]amino]-2-methylpyridazin-3-one
SMILESCn1ncc(NC2CCCC2CO)c(Br)c1=O
InChIInChI=1S/C11H16BrN3O2/c1-15-11(17)10(12)9(5-13-15)14-8-4-2-3-7(8)6-16/h5,7-8,14,16H,2-4,6H2,1H3
InChIKeyRKLLJTSTVLELPY-UHFFFAOYSA-N
XLogP1.12
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.17
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-bromo-5-[[2-(hydroxymethyl)cyclopentyl]amino]-2-propylpyridazin-3-one
CID 106361979
4-bromo-5-[[2-(hydroxymethyl)cyclohexyl]amino]-2-propan-2-ylpyridazin-3-one
CID 106362341
5-[[(3aR,4R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]amino]-4-bromo-2-methylpyridazin-3-one
CID 97226331
4-bromo-2-methyl-5-[(2-methylcyclopentyl)methylamino]pyridazin-3-one
CID 107419227
4-bromo-5-[(4-hydroxycyclohexyl)amino]-2-methylpyridazin-3-one
CID 103844308
4-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]cyclohexane-1-carboxylic acid
CID 122060109
4-chloro-2-(2-hydroxyethyl)-5-[[2-(hydroxymethyl)cyclohexyl]amino]pyridazin-3-one
CID 106362266
4-chloro-5-[[2-(hydroxymethyl)cyclopentyl]amino]-2-(2-methylpropyl)pyridazin-3-one
CID 106362138
4-bromo-5-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]-2-methylpyridazin-3-one
CID 114437226
4-bromo-5-[(2-hydroxycycloheptyl)amino]-2-(2-hydroxyethyl)pyridazin-3-one
CID 114441398
ethyl 4-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]piperidine-1-carboxylate
CID 115623973
4-bromo-5-[(3-ethylsulfinylcyclohexyl)amino]-2-methylpyridazin-3-one
CID 133338214

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-[[2-(hydroxymethyl)cyclopentyl]amino]-2-methylpyridazin-3-one?
The IUPAC name of 4-bromo-5-[[2-(hydroxymethyl)cyclopentyl]amino]-2-methylpyridazin-3-one (CID 113243966) is 4-bromo-5-[[2-(hydroxymethyl)cyclopentyl]amino]-2-methylpyridazin-3-one.
What is the SMILES notation for 4-bromo-5-[[2-(hydroxymethyl)cyclopentyl]amino]-2-methylpyridazin-3-one?
The canonical SMILES for 4-bromo-5-[[2-(hydroxymethyl)cyclopentyl]amino]-2-methylpyridazin-3-one is Cn1ncc(NC2CCCC2CO)c(Br)c1=O.
What is the InChIKey of 4-bromo-5-[[2-(hydroxymethyl)cyclopentyl]amino]-2-methylpyridazin-3-one?
The InChIKey is RKLLJTSTVLELPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrN3O2/c1-15-11(17)10(12)9(5-13-15)14-8-4-2-3-7(8)6-16/h5,7-8,14,16H,2-4,6H2,1H3.
What are the key properties of 4-bromo-5-[[2-(hydroxymethyl)cyclopentyl]amino]-2-methylpyridazin-3-one?
4-bromo-5-[[2-(hydroxymethyl)cyclopentyl]amino]-2-methylpyridazin-3-one has a molecular weight of 302.17 g/mol, XLogP of 1.12, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-[[2-(hydroxymethyl)cyclopentyl]amino]-2-methylpyridazin-3-one is sourced from PubChem (CID 113243966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).