4-bromo-5-[(3-chloro-4-fluorophenyl)methylamino]-2-prop-2-enylpyridazin-3-one

C14H12BrClFN3O — CID 114437267

IUPAC4-bromo-5-[(3-chloro-4-fluorophenyl)methylamino]-2-prop-2-enylpyridazin-3-one
SMILESC=CCn1ncc(NCc2ccc(F)c(Cl)c2)c(Br)c1=O
InChIInChI=1S/C14H12BrClFN3O/c1-2-5-20-14(21)13(15)12(8-19-20)18-7-9-3-4-11(17)10(16)6-9/h2-4,6,8,18H,1,5,7H2
InChIKeyZOLGGYFRTGOZSZ-UHFFFAOYSA-N
MW372.63 g/mol
LogP3.60
Rot. Bonds5

About 4-bromo-5-[(3-chloro-4-fluorophenyl)methylamino]-2-prop-2-enylpyridazin-3-one

4-bromo-5-[(3-chloro-4-fluorophenyl)methylamino]-2-prop-2-enylpyridazin-3-one (PubChem CID 114437267) has the molecular formula C14H12BrClFN3O and a molecular weight of 372.63 g/mol. Its IUPAC name is 4-bromo-5-[(3-chloro-4-fluorophenyl)methylamino]-2-prop-2-enylpyridazin-3-one.

Molecular Properties

Compound Name4-bromo-5-[(3-chloro-4-fluorophenyl)methylamino]-2-prop-2-enylpyridazin-3-one
PubChem CID114437267
Molecular FormulaC14H12BrClFN3O
Molecular Weight372.63 g/mol
Exact Mass370.98
IUPAC Name4-bromo-5-[(3-chloro-4-fluorophenyl)methylamino]-2-prop-2-enylpyridazin-3-one
SMILESC=CCn1ncc(NCc2ccc(F)c(Cl)c2)c(Br)c1=O
InChIInChI=1S/C14H12BrClFN3O/c1-2-5-20-14(21)13(15)12(8-19-20)18-7-9-3-4-11(17)10(16)6-9/h2-4,6,8,18H,1,5,7H2
InChIKeyZOLGGYFRTGOZSZ-UHFFFAOYSA-N
XLogP3.60
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.63
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-5-[(4-chlorophenyl)methylamino]-2-prop-2-enylpyridazin-3-one
CID 114431095
4-bromo-5-[(3-chloro-4-fluorophenyl)methylamino]-2-propylpyridazin-3-one
CID 114437271
4-bromo-5-[(3-chloro-4-fluorophenyl)methylamino]-2-prop-2-ynylpyridazin-3-one
CID 114437268
4-bromo-5-[(3-fluorophenyl)methylamino]-2-prop-2-enylpyridazin-3-one
CID 114432811
4-bromo-5-[2-(4-chlorophenyl)ethylamino]-2-prop-2-enylpyridazin-3-one
CID 114435198
4-bromo-5-[(4-methylphenyl)methylamino]-2-prop-2-enylpyridazin-3-one
CID 114432615
4-bromo-5-[[3-(hydroxymethyl)phenyl]methylamino]-2-prop-2-enylpyridazin-3-one
CID 107232117
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-(but-3-enylamino)-2-prop-2-enylpyridazin-3-one
CID 114441999
4-bromo-5-[(2-methylphenyl)methylamino]-2-prop-2-enylpyridazin-3-one
CID 114433954
4-bromo-5-[(4-chlorophenyl)methylamino]-2-(cyclopropylmethyl)pyridazin-3-one
CID 114431110

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-[(3-chloro-4-fluorophenyl)methylamino]-2-prop-2-enylpyridazin-3-one?
The IUPAC name of 4-bromo-5-[(3-chloro-4-fluorophenyl)methylamino]-2-prop-2-enylpyridazin-3-one (CID 114437267) is 4-bromo-5-[(3-chloro-4-fluorophenyl)methylamino]-2-prop-2-enylpyridazin-3-one.
What is the SMILES notation for 4-bromo-5-[(3-chloro-4-fluorophenyl)methylamino]-2-prop-2-enylpyridazin-3-one?
The canonical SMILES for 4-bromo-5-[(3-chloro-4-fluorophenyl)methylamino]-2-prop-2-enylpyridazin-3-one is C=CCn1ncc(NCc2ccc(F)c(Cl)c2)c(Br)c1=O.
What is the InChIKey of 4-bromo-5-[(3-chloro-4-fluorophenyl)methylamino]-2-prop-2-enylpyridazin-3-one?
The InChIKey is ZOLGGYFRTGOZSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrClFN3O/c1-2-5-20-14(21)13(15)12(8-19-20)18-7-9-3-4-11(17)10(16)6-9/h2-4,6,8,18H,1,5,7H2.
What are the key properties of 4-bromo-5-[(3-chloro-4-fluorophenyl)methylamino]-2-prop-2-enylpyridazin-3-one?
4-bromo-5-[(3-chloro-4-fluorophenyl)methylamino]-2-prop-2-enylpyridazin-3-one has a molecular weight of 372.63 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-[(3-chloro-4-fluorophenyl)methylamino]-2-prop-2-enylpyridazin-3-one is sourced from PubChem (CID 114437267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).