4-bromo-5-[2-(2-hydroxyethyl)pentylamino]-2-methylpyridazin-3-one

C12H20BrN3O2 — CID 103705102

IUPAC4-bromo-5-[2-(2-hydroxyethyl)pentylamino]-2-methylpyridazin-3-one
SMILESCCCC(CCO)CNc1cnn(C)c(=O)c1Br
InChIInChI=1S/C12H20BrN3O2/c1-3-4-9(5-6-17)7-14-10-8-15-16(2)12(18)11(10)13/h8-9,14,17H,3-7H2,1-2H3
InChIKeyVQSBLLTYLLAGRO-UHFFFAOYSA-N
MW318.22 g/mol
LogP1.75
Rot. Bonds7

About 4-bromo-5-[2-(2-hydroxyethyl)pentylamino]-2-methylpyridazin-3-one

4-bromo-5-[2-(2-hydroxyethyl)pentylamino]-2-methylpyridazin-3-one (PubChem CID 103705102) has the molecular formula C12H20BrN3O2 and a molecular weight of 318.22 g/mol. Its IUPAC name is 4-bromo-5-[2-(2-hydroxyethyl)pentylamino]-2-methylpyridazin-3-one.

Molecular Properties

Compound Name4-bromo-5-[2-(2-hydroxyethyl)pentylamino]-2-methylpyridazin-3-one
PubChem CID103705102
Molecular FormulaC12H20BrN3O2
Molecular Weight318.22 g/mol
Exact Mass317.07
IUPAC Name4-bromo-5-[2-(2-hydroxyethyl)pentylamino]-2-methylpyridazin-3-one
SMILESCCCC(CCO)CNc1cnn(C)c(=O)c1Br
InChIInChI=1S/C12H20BrN3O2/c1-3-4-9(5-6-17)7-14-10-8-15-16(2)12(18)11(10)13/h8-9,14,17H,3-7H2,1-2H3
InChIKeyVQSBLLTYLLAGRO-UHFFFAOYSA-N
XLogP1.75
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.22
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-[2-(2-hydroxyethyl)pentylamino]-2-methylpyridazin-3-one?
The IUPAC name of 4-bromo-5-[2-(2-hydroxyethyl)pentylamino]-2-methylpyridazin-3-one (CID 103705102) is 4-bromo-5-[2-(2-hydroxyethyl)pentylamino]-2-methylpyridazin-3-one.
What is the SMILES notation for 4-bromo-5-[2-(2-hydroxyethyl)pentylamino]-2-methylpyridazin-3-one?
The canonical SMILES for 4-bromo-5-[2-(2-hydroxyethyl)pentylamino]-2-methylpyridazin-3-one is CCCC(CCO)CNc1cnn(C)c(=O)c1Br.
What is the InChIKey of 4-bromo-5-[2-(2-hydroxyethyl)pentylamino]-2-methylpyridazin-3-one?
The InChIKey is VQSBLLTYLLAGRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20BrN3O2/c1-3-4-9(5-6-17)7-14-10-8-15-16(2)12(18)11(10)13/h8-9,14,17H,3-7H2,1-2H3.
What are the key properties of 4-bromo-5-[2-(2-hydroxyethyl)pentylamino]-2-methylpyridazin-3-one?
4-bromo-5-[2-(2-hydroxyethyl)pentylamino]-2-methylpyridazin-3-one has a molecular weight of 318.22 g/mol, XLogP of 1.75, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-[2-(2-hydroxyethyl)pentylamino]-2-methylpyridazin-3-one is sourced from PubChem (CID 103705102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).