2-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-5-(methylamino)pyridazin-3-one

C13H18BrN5O — CID 103218806

IUPAC2-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-5-(methylamino)pyridazin-3-one
SMILESCCc1nn(CC)c(Cn2ncc(NC)cc2=O)c1Br
InChIInChI=1S/C13H18BrN5O/c1-4-10-13(14)11(18(5-2)17-10)8-19-12(20)6-9(15-3)7-16-19/h6-7,15H,4-5,8H2,1-3H3
InChIKeyUUKRXXLOPYOTGR-UHFFFAOYSA-N
MW340.23 g/mol
LogP1.87
Rot. Bonds5

About 2-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-5-(methylamino)pyridazin-3-one

2-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-5-(methylamino)pyridazin-3-one (PubChem CID 103218806) has the molecular formula C13H18BrN5O and a molecular weight of 340.23 g/mol. Its IUPAC name is 2-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-5-(methylamino)pyridazin-3-one.

Molecular Properties

Compound Name2-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-5-(methylamino)pyridazin-3-one
PubChem CID103218806
Molecular FormulaC13H18BrN5O
Molecular Weight340.23 g/mol
Exact Mass339.07
IUPAC Name2-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-5-(methylamino)pyridazin-3-one
SMILESCCc1nn(CC)c(Cn2ncc(NC)cc2=O)c1Br
InChIInChI=1S/C13H18BrN5O/c1-4-10-13(14)11(18(5-2)17-10)8-19-12(20)6-9(15-3)7-16-19/h6-7,15H,4-5,8H2,1-3H3
InChIKeyUUKRXXLOPYOTGR-UHFFFAOYSA-N
XLogP1.87
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.23
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-5-(methylamino)pyridazin-3-one?
The IUPAC name of 2-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-5-(methylamino)pyridazin-3-one (CID 103218806) is 2-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-5-(methylamino)pyridazin-3-one.
What is the SMILES notation for 2-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-5-(methylamino)pyridazin-3-one?
The canonical SMILES for 2-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-5-(methylamino)pyridazin-3-one is CCc1nn(CC)c(Cn2ncc(NC)cc2=O)c1Br.
What is the InChIKey of 2-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-5-(methylamino)pyridazin-3-one?
The InChIKey is UUKRXXLOPYOTGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN5O/c1-4-10-13(14)11(18(5-2)17-10)8-19-12(20)6-9(15-3)7-16-19/h6-7,15H,4-5,8H2,1-3H3.
What are the key properties of 2-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-5-(methylamino)pyridazin-3-one?
2-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-5-(methylamino)pyridazin-3-one has a molecular weight of 340.23 g/mol, XLogP of 1.87, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-5-(methylamino)pyridazin-3-one is sourced from PubChem (CID 103218806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).