4-bromo-5-[(1-methylpyrrolidin-3-yl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one

C11H14BrF3N4O — CID 114435298

IUPAC4-bromo-5-[(1-methylpyrrolidin-3-yl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one
SMILESCN1CCC(Nc2cnn(CC(F)(F)F)c(=O)c2Br)C1
InChIInChI=1S/C11H14BrF3N4O/c1-18-3-2-7(5-18)17-8-4-16-19(6-11(13,14)15)10(20)9(8)12/h4,7,17H,2-3,5-6H2,1H3
InChIKeyAMNQQDCDKVIPAA-UHFFFAOYSA-N
MW355.16 g/mol
LogP1.68
Rot. Bonds3

About 4-bromo-5-[(1-methylpyrrolidin-3-yl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one

4-bromo-5-[(1-methylpyrrolidin-3-yl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one (PubChem CID 114435298) has the molecular formula C11H14BrF3N4O and a molecular weight of 355.16 g/mol. Its IUPAC name is 4-bromo-5-[(1-methylpyrrolidin-3-yl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one.

Molecular Properties

Compound Name4-bromo-5-[(1-methylpyrrolidin-3-yl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one
PubChem CID114435298
Molecular FormulaC11H14BrF3N4O
Molecular Weight355.16 g/mol
Exact Mass354.03
IUPAC Name4-bromo-5-[(1-methylpyrrolidin-3-yl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one
SMILESCN1CCC(Nc2cnn(CC(F)(F)F)c(=O)c2Br)C1
InChIInChI=1S/C11H14BrF3N4O/c1-18-3-2-7(5-18)17-8-4-16-19(6-11(13,14)15)10(20)9(8)12/h4,7,17H,2-3,5-6H2,1H3
InChIKeyAMNQQDCDKVIPAA-UHFFFAOYSA-N
XLogP1.68
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.16
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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-2-(cyclopropylmethyl)-5-[(1-methylpiperidin-4-yl)amino]pyridazin-3-one
CID 114433149
methyl 2-[5-bromo-4-[(1-methylpiperidin-3-yl)amino]-6-oxopyridazin-1-yl]acetate
CID 114434910
4-bromo-5-[(1-methylpyrrolidin-2-yl)methylamino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 106027126
4-bromo-5-(dicyclopropylmethylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 114435685
4-bromo-5-[(1-methylpiperidin-3-yl)amino]-2-propan-2-ylpyridazin-3-one
CID 114434924
2-[[5-bromo-6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]amino]-N-methylethanesulfonamide
CID 106337788
4-bromo-5-[(1-ethylpiperidin-4-yl)amino]-2-(2-hydroxyethyl)pyridazin-3-one
CID 114434748
4-bromo-2-(2-hydroxyethyl)-5-[(1-methyl-6-oxopiperidin-3-yl)amino]pyridazin-3-one
CID 114438997
4-chloro-5-(cyclobutylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 114437020
4-bromo-5-(cyclooctylamino)-2-propylpyridazin-3-one
CID 114432224

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-[(1-methylpyrrolidin-3-yl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The IUPAC name of 4-bromo-5-[(1-methylpyrrolidin-3-yl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one (CID 114435298) is 4-bromo-5-[(1-methylpyrrolidin-3-yl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one.
What is the SMILES notation for 4-bromo-5-[(1-methylpyrrolidin-3-yl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The canonical SMILES for 4-bromo-5-[(1-methylpyrrolidin-3-yl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one is CN1CCC(Nc2cnn(CC(F)(F)F)c(=O)c2Br)C1.
What is the InChIKey of 4-bromo-5-[(1-methylpyrrolidin-3-yl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The InChIKey is AMNQQDCDKVIPAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrF3N4O/c1-18-3-2-7(5-18)17-8-4-16-19(6-11(13,14)15)10(20)9(8)12/h4,7,17H,2-3,5-6H2,1H3.
What are the key properties of 4-bromo-5-[(1-methylpyrrolidin-3-yl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
4-bromo-5-[(1-methylpyrrolidin-3-yl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one has a molecular weight of 355.16 g/mol, XLogP of 1.68, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-[(1-methylpyrrolidin-3-yl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one is sourced from PubChem (CID 114435298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).