4-bromo-5-(3,5-dimethylpiperazin-1-yl)-2-(2-hydroxyethyl)pyridazin-3-one

C12H19BrN4O2 — CID 114445229

IUPAC4-bromo-5-(3,5-dimethylpiperazin-1-yl)-2-(2-hydroxyethyl)pyridazin-3-one
SMILESCC1CN(c2cnn(CCO)c(=O)c2Br)CC(C)N1
InChIInChI=1S/C12H19BrN4O2/c1-8-6-16(7-9(2)15-8)10-5-14-17(3-4-18)12(19)11(10)13/h5,8-9,15,18H,3-4,6-7H2,1-2H3
InChIKeyJDQKNTXMWZPFMJ-UHFFFAOYSA-N
MW331.21 g/mol
LogP0.18
Rot. Bonds3

About 4-bromo-5-(3,5-dimethylpiperazin-1-yl)-2-(2-hydroxyethyl)pyridazin-3-one

4-bromo-5-(3,5-dimethylpiperazin-1-yl)-2-(2-hydroxyethyl)pyridazin-3-one (PubChem CID 114445229) has the molecular formula C12H19BrN4O2 and a molecular weight of 331.21 g/mol. Its IUPAC name is 4-bromo-5-(3,5-dimethylpiperazin-1-yl)-2-(2-hydroxyethyl)pyridazin-3-one.

Molecular Properties

Compound Name4-bromo-5-(3,5-dimethylpiperazin-1-yl)-2-(2-hydroxyethyl)pyridazin-3-one
PubChem CID114445229
Molecular FormulaC12H19BrN4O2
Molecular Weight331.21 g/mol
Exact Mass330.07
IUPAC Name4-bromo-5-(3,5-dimethylpiperazin-1-yl)-2-(2-hydroxyethyl)pyridazin-3-one
SMILESCC1CN(c2cnn(CCO)c(=O)c2Br)CC(C)N1
InChIInChI=1S/C12H19BrN4O2/c1-8-6-16(7-9(2)15-8)10-5-14-17(3-4-18)12(19)11(10)13/h5,8-9,15,18H,3-4,6-7H2,1-2H3
InChIKeyJDQKNTXMWZPFMJ-UHFFFAOYSA-N
XLogP0.18
TPSA70.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.21
LogP ≤ 50.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-bromo-2-(2-hydroxyethyl)-5-(3-methylpiperazin-1-yl)pyridazin-3-one
CID 114445774
4-bromo-2-(cyclopropylmethyl)-5-(3,5-dimethylpiperazin-1-yl)pyridazin-3-one
CID 114445214
5-(3-amino-4-methylpiperidin-1-yl)-4-bromo-2-(2-hydroxyethyl)pyridazin-3-one
CID 114445381
4-bromo-2-(2-hydroxyethyl)-5-[4-(methylamino)piperidin-1-yl]pyridazin-3-one
CID 114443580
4-bromo-2-ethyl-5-[(3R)-3-methylpiperazin-1-yl]pyridazin-3-one
CID 104976047
5-(3-amino-4-methylpyrrolidin-1-yl)-4-bromo-2-butylpyridazin-3-one
CID 103577536
5-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-4-bromo-2-(2-methoxyethyl)pyridazin-3-one
CID 114446142
4-bromo-5-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-propylpyridazin-3-one
CID 114446954
4-chloro-2-(2-hydroxyethyl)-5-(3-piperazin-1-ylazetidin-1-yl)pyridazin-3-one
CID 114446079
4-bromo-2-(2-hydroxyethyl)-5-[(1-methyl-6-oxopiperidin-3-yl)amino]pyridazin-3-one
CID 114438997
methyl 2-[5-bromo-4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-6-oxopyridazin-1-yl]acetate
CID 42586826
4-bromo-2-(2-hydroxyethyl)-5-[2-(4-methylcyclohexyl)ethylamino]pyridazin-3-one
CID 114438524

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-(3,5-dimethylpiperazin-1-yl)-2-(2-hydroxyethyl)pyridazin-3-one?
The IUPAC name of 4-bromo-5-(3,5-dimethylpiperazin-1-yl)-2-(2-hydroxyethyl)pyridazin-3-one (CID 114445229) is 4-bromo-5-(3,5-dimethylpiperazin-1-yl)-2-(2-hydroxyethyl)pyridazin-3-one.
What is the SMILES notation for 4-bromo-5-(3,5-dimethylpiperazin-1-yl)-2-(2-hydroxyethyl)pyridazin-3-one?
The canonical SMILES for 4-bromo-5-(3,5-dimethylpiperazin-1-yl)-2-(2-hydroxyethyl)pyridazin-3-one is CC1CN(c2cnn(CCO)c(=O)c2Br)CC(C)N1.
What is the InChIKey of 4-bromo-5-(3,5-dimethylpiperazin-1-yl)-2-(2-hydroxyethyl)pyridazin-3-one?
The InChIKey is JDQKNTXMWZPFMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrN4O2/c1-8-6-16(7-9(2)15-8)10-5-14-17(3-4-18)12(19)11(10)13/h5,8-9,15,18H,3-4,6-7H2,1-2H3.
What are the key properties of 4-bromo-5-(3,5-dimethylpiperazin-1-yl)-2-(2-hydroxyethyl)pyridazin-3-one?
4-bromo-5-(3,5-dimethylpiperazin-1-yl)-2-(2-hydroxyethyl)pyridazin-3-one has a molecular weight of 331.21 g/mol, XLogP of 0.18, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-(3,5-dimethylpiperazin-1-yl)-2-(2-hydroxyethyl)pyridazin-3-one is sourced from PubChem (CID 114445229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).