4-bromo-5-(3-hydroxypropylamino)-2-phenylpyridazin-3-one

C13H14BrN3O2 — CID 2008168

IUPAC4-bromo-5-(3-hydroxypropylamino)-2-phenylpyridazin-3-one
SMILESO=c1c(Br)c(NCCCO)cnn1-c1ccccc1
InChIInChI=1S/C13H14BrN3O2/c14-12-11(15-7-4-8-18)9-16-17(13(12)19)10-5-2-1-3-6-10/h1-3,5-6,9,15,18H,4,7-8H2
InChIKeyBPLZJZURGXZYAP-UHFFFAOYSA-N
MW324.18 g/mol
LogP1.79
Rot. Bonds5

About 4-bromo-5-(3-hydroxypropylamino)-2-phenylpyridazin-3-one

4-bromo-5-(3-hydroxypropylamino)-2-phenylpyridazin-3-one (PubChem CID 2008168) has the molecular formula C13H14BrN3O2 and a molecular weight of 324.18 g/mol. Its IUPAC name is 4-bromo-5-(3-hydroxypropylamino)-2-phenylpyridazin-3-one.

Molecular Properties

Compound Name4-bromo-5-(3-hydroxypropylamino)-2-phenylpyridazin-3-one
PubChem CID2008168
Molecular FormulaC13H14BrN3O2
Molecular Weight324.18 g/mol
Exact Mass323.03
IUPAC Name4-bromo-5-(3-hydroxypropylamino)-2-phenylpyridazin-3-one
SMILESO=c1c(Br)c(NCCCO)cnn1-c1ccccc1
InChIInChI=1S/C13H14BrN3O2/c14-12-11(15-7-4-8-18)9-16-17(13(12)19)10-5-2-1-3-6-10/h1-3,5-6,9,15,18H,4,7-8H2
InChIKeyBPLZJZURGXZYAP-UHFFFAOYSA-N
XLogP1.79
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.18
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-bromo-5-(6-hydroxyhexylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 107850388
N-[3-oxo-2-phenyl-5-(propylamino)pyridazin-4-yl]acetamide
CID 70317540
4-bromo-2-(2-hydroxyethyl)-5-(3-methylsulfinylpropylamino)pyridazin-3-one
CID 114442593
4-chloro-5-[(4-hydroxy-2,2-dimethylbutyl)amino]-2-phenylpyridazin-3-one
CID 133332334
5-(benzylamino)-4-bromo-2-(2-hydroxyethyl)pyridazin-3-one
CID 114432062
4-bromo-2-methyl-5-[4-(N-methylanilino)butylamino]pyridazin-3-one
CID 133303735
4-bromo-2-ethyl-5-(3-phenoxypropylamino)pyridazin-3-one
CID 114437016
4-bromo-5-[2-(cyclohex-3-en-1-ylidenemethyl)hydrazinyl]-2-phenylpyridazin-3-one
CID 4574764
4-bromo-5-(3-phenylpropylamino)-2-prop-2-ynylpyridazin-3-one
CID 114433987
5-(benzylamino)-4-bromo-2-(2,6-dichlorophenyl)pyridazin-3-one
CID 46887098
N'-(1,5-diphenylpyrazol-4-yl)propane-1,3-diamine
CID 117210495
2-[(5-chloro-6-oxo-1-phenylpyridazin-4-yl)amino]acetamide
CID 8567196

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-(3-hydroxypropylamino)-2-phenylpyridazin-3-one?
The IUPAC name of 4-bromo-5-(3-hydroxypropylamino)-2-phenylpyridazin-3-one (CID 2008168) is 4-bromo-5-(3-hydroxypropylamino)-2-phenylpyridazin-3-one.
What is the SMILES notation for 4-bromo-5-(3-hydroxypropylamino)-2-phenylpyridazin-3-one?
The canonical SMILES for 4-bromo-5-(3-hydroxypropylamino)-2-phenylpyridazin-3-one is O=c1c(Br)c(NCCCO)cnn1-c1ccccc1.
What is the InChIKey of 4-bromo-5-(3-hydroxypropylamino)-2-phenylpyridazin-3-one?
The InChIKey is BPLZJZURGXZYAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3O2/c14-12-11(15-7-4-8-18)9-16-17(13(12)19)10-5-2-1-3-6-10/h1-3,5-6,9,15,18H,4,7-8H2.
What are the key properties of 4-bromo-5-(3-hydroxypropylamino)-2-phenylpyridazin-3-one?
4-bromo-5-(3-hydroxypropylamino)-2-phenylpyridazin-3-one has a molecular weight of 324.18 g/mol, XLogP of 1.79, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-(3-hydroxypropylamino)-2-phenylpyridazin-3-one is sourced from PubChem (CID 2008168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).