4-bromo-5-[[1-(4-chlorophenyl)-2-hydroxyethyl]amino]-2-methylpyridazin-3-one

C13H13BrClN3O2 — CID 133445144

IUPAC4-bromo-5-[[1-(4-chlorophenyl)-2-hydroxyethyl]amino]-2-methylpyridazin-3-one
SMILESCn1ncc(NC(CO)c2ccc(Cl)cc2)c(Br)c1=O
InChIInChI=1S/C13H13BrClN3O2/c1-18-13(20)12(14)10(6-16-18)17-11(7-19)8-2-4-9(15)5-3-8/h2-6,11,17,19H,7H2,1H3
InChIKeyRZZHZEGSAVPZBV-UHFFFAOYSA-N
MW358.62 g/mol
LogP2.34
Rot. Bonds4

About 4-bromo-5-[[1-(4-chlorophenyl)-2-hydroxyethyl]amino]-2-methylpyridazin-3-one

4-bromo-5-[[1-(4-chlorophenyl)-2-hydroxyethyl]amino]-2-methylpyridazin-3-one (PubChem CID 133445144) has the molecular formula C13H13BrClN3O2 and a molecular weight of 358.62 g/mol. Its IUPAC name is 4-bromo-5-[[1-(4-chlorophenyl)-2-hydroxyethyl]amino]-2-methylpyridazin-3-one.

Molecular Properties

Compound Name4-bromo-5-[[1-(4-chlorophenyl)-2-hydroxyethyl]amino]-2-methylpyridazin-3-one
PubChem CID133445144
Molecular FormulaC13H13BrClN3O2
Molecular Weight358.62 g/mol
Exact Mass356.99
IUPAC Name4-bromo-5-[[1-(4-chlorophenyl)-2-hydroxyethyl]amino]-2-methylpyridazin-3-one
SMILESCn1ncc(NC(CO)c2ccc(Cl)cc2)c(Br)c1=O
InChIInChI=1S/C13H13BrClN3O2/c1-18-13(20)12(14)10(6-16-18)17-11(7-19)8-2-4-9(15)5-3-8/h2-6,11,17,19H,7H2,1H3
InChIKeyRZZHZEGSAVPZBV-UHFFFAOYSA-N
XLogP2.34
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.62
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-bromo-2-ethyl-5-[(2-hydroxy-1-phenylethyl)amino]pyridazin-3-one
CID 114437604
4-bromo-5-[1-(4-ethylphenyl)ethylamino]-2-methylpyridazin-3-one
CID 115623969
4-bromo-5-(1-hydroxypentan-3-ylamino)-2-methylpyridazin-3-one
CID 115644216
4-bromo-5-(butan-2-ylamino)-2-methylpyridazin-3-one
CID 115623899
4-bromo-5-(hexan-2-ylamino)-2-methylpyridazin-3-one
CID 114436919
4-bromo-2-methyl-5-(2-methylpentan-3-ylamino)pyridazin-3-one
CID 115624134
5-[1-(4-bromophenyl)ethylamino]-4-chloro-2-methylpyridazin-3-one
CID 115577699
4-bromo-5-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]-2-methylpyridazin-3-one
CID 133303020
2-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-3-methylbutanoic acid
CID 169493711
4-bromo-5-[[1-(4-methoxyphenyl)-2-methylpropyl]amino]-2-methylpyridazin-3-one
CID 133303054
4-bromo-2-methyl-5-(pent-4-yn-2-ylamino)pyridazin-3-one
CID 115658848
4-bromo-2-methyl-5-[1-(1,3-thiazol-2-yl)propylamino]pyridazin-3-one
CID 113239418

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-[[1-(4-chlorophenyl)-2-hydroxyethyl]amino]-2-methylpyridazin-3-one?
The IUPAC name of 4-bromo-5-[[1-(4-chlorophenyl)-2-hydroxyethyl]amino]-2-methylpyridazin-3-one (CID 133445144) is 4-bromo-5-[[1-(4-chlorophenyl)-2-hydroxyethyl]amino]-2-methylpyridazin-3-one.
What is the SMILES notation for 4-bromo-5-[[1-(4-chlorophenyl)-2-hydroxyethyl]amino]-2-methylpyridazin-3-one?
The canonical SMILES for 4-bromo-5-[[1-(4-chlorophenyl)-2-hydroxyethyl]amino]-2-methylpyridazin-3-one is Cn1ncc(NC(CO)c2ccc(Cl)cc2)c(Br)c1=O.
What is the InChIKey of 4-bromo-5-[[1-(4-chlorophenyl)-2-hydroxyethyl]amino]-2-methylpyridazin-3-one?
The InChIKey is RZZHZEGSAVPZBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrClN3O2/c1-18-13(20)12(14)10(6-16-18)17-11(7-19)8-2-4-9(15)5-3-8/h2-6,11,17,19H,7H2,1H3.
What are the key properties of 4-bromo-5-[[1-(4-chlorophenyl)-2-hydroxyethyl]amino]-2-methylpyridazin-3-one?
4-bromo-5-[[1-(4-chlorophenyl)-2-hydroxyethyl]amino]-2-methylpyridazin-3-one has a molecular weight of 358.62 g/mol, XLogP of 2.34, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-[[1-(4-chlorophenyl)-2-hydroxyethyl]amino]-2-methylpyridazin-3-one is sourced from PubChem (CID 133445144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).