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

C13H17BrF3N3O — CID 114432918

IUPAC4-bromo-5-(cycloheptylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
SMILESO=c1c(Br)c(NC2CCCCCC2)cnn1CC(F)(F)F
InChIInChI=1S/C13H17BrF3N3O/c14-11-10(19-9-5-3-1-2-4-6-9)7-18-20(12(11)21)8-13(15,16)17/h7,9,19H,1-6,8H2
InChIKeySNTJJIBJFMWJIH-UHFFFAOYSA-N
MW368.20 g/mol
LogP3.70
Rot. Bonds3

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

4-bromo-5-(cycloheptylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one (PubChem CID 114432918) has the molecular formula C13H17BrF3N3O and a molecular weight of 368.20 g/mol. Its IUPAC name is 4-bromo-5-(cycloheptylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one.

Molecular Properties

Compound Name4-bromo-5-(cycloheptylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
PubChem CID114432918
Molecular FormulaC13H17BrF3N3O
Molecular Weight368.20 g/mol
Exact Mass367.05
IUPAC Name4-bromo-5-(cycloheptylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
SMILESO=c1c(Br)c(NC2CCCCCC2)cnn1CC(F)(F)F
InChIInChI=1S/C13H17BrF3N3O/c14-11-10(19-9-5-3-1-2-4-6-9)7-18-20(12(11)21)8-13(15,16)17/h7,9,19H,1-6,8H2
InChIKeySNTJJIBJFMWJIH-UHFFFAOYSA-N
XLogP3.70
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.20
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-bromo-5-(cyclohexylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 114431183
4-bromo-5-[(1-methylpyrrolidin-3-yl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 114435298
4-bromo-5-(cyclooctylamino)-2-propylpyridazin-3-one
CID 114432224
4-chloro-5-(cyclobutylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 114437020
4-bromo-5-(dicyclopropylmethylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 114435685
4-bromo-5-(cyclobutylamino)-2-prop-2-enylpyridazin-3-one
CID 114437022
4-bromo-5-[(1-methylpyrrolidin-2-yl)methylamino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 106027126
4-chloro-5-[(4-hydroxycyclohexyl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 104966727
5-[[1-(aminomethyl)cyclopentyl]amino]-4-bromo-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 114445328
4-bromo-5-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 107866033
4-bromo-5-(6-hydroxyhexylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 107850388
2-[[5-bromo-6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]amino]-N-methylethanesulfonamide
CID 106337788

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-(cycloheptylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The IUPAC name of 4-bromo-5-(cycloheptylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one (CID 114432918) is 4-bromo-5-(cycloheptylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one.
What is the SMILES notation for 4-bromo-5-(cycloheptylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The canonical SMILES for 4-bromo-5-(cycloheptylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one is O=c1c(Br)c(NC2CCCCCC2)cnn1CC(F)(F)F.
What is the InChIKey of 4-bromo-5-(cycloheptylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The InChIKey is SNTJJIBJFMWJIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrF3N3O/c14-11-10(19-9-5-3-1-2-4-6-9)7-18-20(12(11)21)8-13(15,16)17/h7,9,19H,1-6,8H2.
What are the key properties of 4-bromo-5-(cycloheptylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
4-bromo-5-(cycloheptylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one has a molecular weight of 368.20 g/mol, XLogP of 3.70, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-(cycloheptylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one is sourced from PubChem (CID 114432918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).