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

C13H15BrF3N3O — CID 114435685

IUPAC4-bromo-5-(dicyclopropylmethylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
SMILESO=c1c(Br)c(NC(C2CC2)C2CC2)cnn1CC(F)(F)F
InChIInChI=1S/C13H15BrF3N3O/c14-10-9(19-11(7-1-2-7)8-3-4-8)5-18-20(12(10)21)6-13(15,16)17/h5,7-8,11,19H,1-4,6H2
InChIKeyWPSHEPJURPQZEE-UHFFFAOYSA-N
MW366.18 g/mol
LogP3.17
Rot. Bonds5

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

4-bromo-5-(dicyclopropylmethylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one (PubChem CID 114435685) has the molecular formula C13H15BrF3N3O and a molecular weight of 366.18 g/mol. Its IUPAC name is 4-bromo-5-(dicyclopropylmethylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one.

Molecular Properties

Compound Name4-bromo-5-(dicyclopropylmethylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
PubChem CID114435685
Molecular FormulaC13H15BrF3N3O
Molecular Weight366.18 g/mol
Exact Mass365.04
IUPAC Name4-bromo-5-(dicyclopropylmethylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
SMILESO=c1c(Br)c(NC(C2CC2)C2CC2)cnn1CC(F)(F)F
InChIInChI=1S/C13H15BrF3N3O/c14-10-9(19-11(7-1-2-7)8-3-4-8)5-18-20(12(10)21)6-13(15,16)17/h5,7-8,11,19H,1-4,6H2
InChIKeyWPSHEPJURPQZEE-UHFFFAOYSA-N
XLogP3.17
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.18
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-bromo-5-(dicyclopropylmethylamino)-2-ethylpyridazin-3-one
CID 114435700
4-bromo-5-(cycloheptylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 114432918
4-bromo-5-(cyclohexylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 114431183
4-bromo-5-(pent-4-yn-2-ylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 114442281
4-bromo-5-[(1-methoxy-3-methylbutan-2-yl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 114439191
4-bromo-5-[(1-methylpyrrolidin-3-yl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 114435298
4-bromo-5-(1-thiophen-2-ylethylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 114433376
4-bromo-5-[(1-methylpyrrolidin-2-yl)methylamino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 106027126
4-bromo-5-[1-(1,3-thiazol-2-yl)ethylamino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 114438767
5-(benzylamino)-4-bromo-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 114432047
5-[[1-(aminomethyl)cyclopentyl]amino]-4-bromo-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 114445328
2-[[5-bromo-6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]amino]-2-methylpropanamide
CID 114434933

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-(dicyclopropylmethylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The IUPAC name of 4-bromo-5-(dicyclopropylmethylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one (CID 114435685) is 4-bromo-5-(dicyclopropylmethylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one.
What is the SMILES notation for 4-bromo-5-(dicyclopropylmethylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The canonical SMILES for 4-bromo-5-(dicyclopropylmethylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one is O=c1c(Br)c(NC(C2CC2)C2CC2)cnn1CC(F)(F)F.
What is the InChIKey of 4-bromo-5-(dicyclopropylmethylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The InChIKey is WPSHEPJURPQZEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrF3N3O/c14-10-9(19-11(7-1-2-7)8-3-4-8)5-18-20(12(10)21)6-13(15,16)17/h5,7-8,11,19H,1-4,6H2.
What are the key properties of 4-bromo-5-(dicyclopropylmethylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
4-bromo-5-(dicyclopropylmethylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one has a molecular weight of 366.18 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-(dicyclopropylmethylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one is sourced from PubChem (CID 114435685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).