4-bromo-5-[[3-(hydroxymethyl)phenyl]methylamino]-2-prop-2-enylpyridazin-3-one

C15H16BrN3O2 — CID 107232117

IUPAC4-bromo-5-[[3-(hydroxymethyl)phenyl]methylamino]-2-prop-2-enylpyridazin-3-one
SMILESC=CCn1ncc(NCc2cccc(CO)c2)c(Br)c1=O
InChIInChI=1S/C15H16BrN3O2/c1-2-6-19-15(21)14(16)13(9-18-19)17-8-11-4-3-5-12(7-11)10-20/h2-5,7,9,17,20H,1,6,8,10H2
InChIKeyJVZKICBHVVQCLK-UHFFFAOYSA-N
MW350.22 g/mol
LogP2.30
Rot. Bonds6

About 4-bromo-5-[[3-(hydroxymethyl)phenyl]methylamino]-2-prop-2-enylpyridazin-3-one

4-bromo-5-[[3-(hydroxymethyl)phenyl]methylamino]-2-prop-2-enylpyridazin-3-one (PubChem CID 107232117) has the molecular formula C15H16BrN3O2 and a molecular weight of 350.22 g/mol. Its IUPAC name is 4-bromo-5-[[3-(hydroxymethyl)phenyl]methylamino]-2-prop-2-enylpyridazin-3-one.

Molecular Properties

Compound Name4-bromo-5-[[3-(hydroxymethyl)phenyl]methylamino]-2-prop-2-enylpyridazin-3-one
PubChem CID107232117
Molecular FormulaC15H16BrN3O2
Molecular Weight350.22 g/mol
Exact Mass349.04
IUPAC Name4-bromo-5-[[3-(hydroxymethyl)phenyl]methylamino]-2-prop-2-enylpyridazin-3-one
SMILESC=CCn1ncc(NCc2cccc(CO)c2)c(Br)c1=O
InChIInChI=1S/C15H16BrN3O2/c1-2-6-19-15(21)14(16)13(9-18-19)17-8-11-4-3-5-12(7-11)10-20/h2-5,7,9,17,20H,1,6,8,10H2
InChIKeyJVZKICBHVVQCLK-UHFFFAOYSA-N
XLogP2.30
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.22
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-5-[(3-fluorophenyl)methylamino]-2-prop-2-enylpyridazin-3-one
CID 114432811
4-bromo-5-[(4-methylphenyl)methylamino]-2-prop-2-enylpyridazin-3-one
CID 114432615
4-bromo-5-[(4-chlorophenyl)methylamino]-2-prop-2-enylpyridazin-3-one
CID 114431095
4-bromo-5-[(3-chloro-4-fluorophenyl)methylamino]-2-prop-2-enylpyridazin-3-one
CID 114437267
4-bromo-5-[(2-methoxy-4-pyridinyl)methylamino]-2-prop-2-enylpyridazin-3-one
CID 114437528
4-bromo-5-[2-(3-fluorophenyl)ethylamino]-2-prop-2-enylpyridazin-3-one
CID 114433588
4-bromo-5-[(2-methylphenyl)methylamino]-2-prop-2-enylpyridazin-3-one
CID 114433954
4-bromo-5-[(3-fluorophenyl)methylamino]-2-(2-hydroxyethyl)pyridazin-3-one
CID 114432816
4-bromo-5-(but-3-enylamino)-2-prop-2-enylpyridazin-3-one
CID 114441999
5-(benzylamino)-4-bromo-2-(2-hydroxyethyl)pyridazin-3-one
CID 114432062
4-bromo-5-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-2-prop-2-enylpyridazin-3-one
CID 106257748
4-bromo-5-[2-(propan-2-ylamino)ethylamino]-2-prop-2-enylpyridazin-3-one
CID 114444619

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-[[3-(hydroxymethyl)phenyl]methylamino]-2-prop-2-enylpyridazin-3-one?
The IUPAC name of 4-bromo-5-[[3-(hydroxymethyl)phenyl]methylamino]-2-prop-2-enylpyridazin-3-one (CID 107232117) is 4-bromo-5-[[3-(hydroxymethyl)phenyl]methylamino]-2-prop-2-enylpyridazin-3-one.
What is the SMILES notation for 4-bromo-5-[[3-(hydroxymethyl)phenyl]methylamino]-2-prop-2-enylpyridazin-3-one?
The canonical SMILES for 4-bromo-5-[[3-(hydroxymethyl)phenyl]methylamino]-2-prop-2-enylpyridazin-3-one is C=CCn1ncc(NCc2cccc(CO)c2)c(Br)c1=O.
What is the InChIKey of 4-bromo-5-[[3-(hydroxymethyl)phenyl]methylamino]-2-prop-2-enylpyridazin-3-one?
The InChIKey is JVZKICBHVVQCLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrN3O2/c1-2-6-19-15(21)14(16)13(9-18-19)17-8-11-4-3-5-12(7-11)10-20/h2-5,7,9,17,20H,1,6,8,10H2.
What are the key properties of 4-bromo-5-[[3-(hydroxymethyl)phenyl]methylamino]-2-prop-2-enylpyridazin-3-one?
4-bromo-5-[[3-(hydroxymethyl)phenyl]methylamino]-2-prop-2-enylpyridazin-3-one has a molecular weight of 350.22 g/mol, XLogP of 2.30, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-[[3-(hydroxymethyl)phenyl]methylamino]-2-prop-2-enylpyridazin-3-one is sourced from PubChem (CID 107232117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).