5-(benzylamino)-4-bromo-2-(2,2,2-trifluoroethyl)pyridazin-3-one

C13H11BrF3N3O — CID 114432047

IUPAC5-(benzylamino)-4-bromo-2-(2,2,2-trifluoroethyl)pyridazin-3-one
SMILESO=c1c(Br)c(NCc2ccccc2)cnn1CC(F)(F)F
InChIInChI=1S/C13H11BrF3N3O/c14-11-10(18-6-9-4-2-1-3-5-9)7-19-20(12(11)21)8-13(15,16)17/h1-5,7,18H,6,8H2
InChIKeyCPKBWUWFZQKGTR-UHFFFAOYSA-N
MW362.15 g/mol
LogP3.18
Rot. Bonds4

About 5-(benzylamino)-4-bromo-2-(2,2,2-trifluoroethyl)pyridazin-3-one

5-(benzylamino)-4-bromo-2-(2,2,2-trifluoroethyl)pyridazin-3-one (PubChem CID 114432047) has the molecular formula C13H11BrF3N3O and a molecular weight of 362.15 g/mol. Its IUPAC name is 5-(benzylamino)-4-bromo-2-(2,2,2-trifluoroethyl)pyridazin-3-one.

Molecular Properties

Compound Name5-(benzylamino)-4-bromo-2-(2,2,2-trifluoroethyl)pyridazin-3-one
PubChem CID114432047
Molecular FormulaC13H11BrF3N3O
Molecular Weight362.15 g/mol
Exact Mass361.00
IUPAC Name5-(benzylamino)-4-bromo-2-(2,2,2-trifluoroethyl)pyridazin-3-one
SMILESO=c1c(Br)c(NCc2ccccc2)cnn1CC(F)(F)F
InChIInChI=1S/C13H11BrF3N3O/c14-11-10(18-6-9-4-2-1-3-5-9)7-19-20(12(11)21)8-13(15,16)17/h1-5,7,18H,6,8H2
InChIKeyCPKBWUWFZQKGTR-UHFFFAOYSA-N
XLogP3.18
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.15
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-(benzylamino)-4-bromo-2-(2-hydroxyethyl)pyridazin-3-one
CID 114432062
5-(benzylamino)-4-bromo-2-(cyclopropylmethyl)pyridazin-3-one
CID 114432064
4-bromo-5-[(2-methyl-1,3-thiazol-5-yl)methylamino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 114435018
4-bromo-5-(6-hydroxyhexylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 107850388
5-(benzylamino)-4-bromo-2-(2,6-dichlorophenyl)pyridazin-3-one
CID 46887098
2-[[5-bromo-6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]amino]-N-methylethanesulfonamide
CID 106337788
N-[2-[[5-bromo-6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]amino]ethyl]methanesulfonamide
CID 114433499
4-bromo-5-(4-methylsulfanylbutylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 114442609
4-bromo-5-(pent-4-ynylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 106222606
4-bromo-5-[2-[ethyl(methyl)amino]ethylamino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 114437286
2-[[5-bromo-6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]amino]-2-methylpropanamide
CID 114434933
4-bromo-5-[(3-fluorophenyl)methylamino]-2-(2-hydroxyethyl)pyridazin-3-one
CID 114432816

Frequently Asked Questions

What is the IUPAC name of 5-(benzylamino)-4-bromo-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The IUPAC name of 5-(benzylamino)-4-bromo-2-(2,2,2-trifluoroethyl)pyridazin-3-one (CID 114432047) is 5-(benzylamino)-4-bromo-2-(2,2,2-trifluoroethyl)pyridazin-3-one.
What is the SMILES notation for 5-(benzylamino)-4-bromo-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The canonical SMILES for 5-(benzylamino)-4-bromo-2-(2,2,2-trifluoroethyl)pyridazin-3-one is O=c1c(Br)c(NCc2ccccc2)cnn1CC(F)(F)F.
What is the InChIKey of 5-(benzylamino)-4-bromo-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The InChIKey is CPKBWUWFZQKGTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrF3N3O/c14-11-10(18-6-9-4-2-1-3-5-9)7-19-20(12(11)21)8-13(15,16)17/h1-5,7,18H,6,8H2.
What are the key properties of 5-(benzylamino)-4-bromo-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
5-(benzylamino)-4-bromo-2-(2,2,2-trifluoroethyl)pyridazin-3-one has a molecular weight of 362.15 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(benzylamino)-4-bromo-2-(2,2,2-trifluoroethyl)pyridazin-3-one is sourced from PubChem (CID 114432047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).