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

C11H14BrF3N4O — CID 114446910

IUPAC5-[2-(aminomethyl)pyrrolidin-1-yl]-4-bromo-2-(2,2,2-trifluoroethyl)pyridazin-3-one
SMILESNCC1CCCN1c1cnn(CC(F)(F)F)c(=O)c1Br
InChIInChI=1S/C11H14BrF3N4O/c12-9-8(18-3-1-2-7(18)4-16)5-17-19(10(9)20)6-11(13,14)15/h5,7H,1-4,6,16H2
InChIKeyDIIDRLUZWLDZNV-UHFFFAOYSA-N
MW355.16 g/mol
LogP1.50
Rot. Bonds3

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

5-[2-(aminomethyl)pyrrolidin-1-yl]-4-bromo-2-(2,2,2-trifluoroethyl)pyridazin-3-one (PubChem CID 114446910) has the molecular formula C11H14BrF3N4O and a molecular weight of 355.16 g/mol. Its IUPAC name is 5-[2-(aminomethyl)pyrrolidin-1-yl]-4-bromo-2-(2,2,2-trifluoroethyl)pyridazin-3-one.

Molecular Properties

Compound Name5-[2-(aminomethyl)pyrrolidin-1-yl]-4-bromo-2-(2,2,2-trifluoroethyl)pyridazin-3-one
PubChem CID114446910
Molecular FormulaC11H14BrF3N4O
Molecular Weight355.16 g/mol
Exact Mass354.03
IUPAC Name5-[2-(aminomethyl)pyrrolidin-1-yl]-4-bromo-2-(2,2,2-trifluoroethyl)pyridazin-3-one
SMILESNCC1CCCN1c1cnn(CC(F)(F)F)c(=O)c1Br
InChIInChI=1S/C11H14BrF3N4O/c12-9-8(18-3-1-2-7(18)4-16)5-17-19(10(9)20)6-11(13,14)15/h5,7H,1-4,6,16H2
InChIKeyDIIDRLUZWLDZNV-UHFFFAOYSA-N
XLogP1.50
TPSA64.15 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 ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(aminomethyl)pyrrolidin-1-yl]-4-bromo-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The IUPAC name of 5-[2-(aminomethyl)pyrrolidin-1-yl]-4-bromo-2-(2,2,2-trifluoroethyl)pyridazin-3-one (CID 114446910) is 5-[2-(aminomethyl)pyrrolidin-1-yl]-4-bromo-2-(2,2,2-trifluoroethyl)pyridazin-3-one.
What is the SMILES notation for 5-[2-(aminomethyl)pyrrolidin-1-yl]-4-bromo-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The canonical SMILES for 5-[2-(aminomethyl)pyrrolidin-1-yl]-4-bromo-2-(2,2,2-trifluoroethyl)pyridazin-3-one is NCC1CCCN1c1cnn(CC(F)(F)F)c(=O)c1Br.
What is the InChIKey of 5-[2-(aminomethyl)pyrrolidin-1-yl]-4-bromo-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The InChIKey is DIIDRLUZWLDZNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrF3N4O/c12-9-8(18-3-1-2-7(18)4-16)5-17-19(10(9)20)6-11(13,14)15/h5,7H,1-4,6,16H2.
What are the key properties of 5-[2-(aminomethyl)pyrrolidin-1-yl]-4-bromo-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
5-[2-(aminomethyl)pyrrolidin-1-yl]-4-bromo-2-(2,2,2-trifluoroethyl)pyridazin-3-one has a molecular weight of 355.16 g/mol, XLogP of 1.50, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(aminomethyl)pyrrolidin-1-yl]-4-bromo-2-(2,2,2-trifluoroethyl)pyridazin-3-one is sourced from PubChem (CID 114446910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).