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

C10H10BrF3N4O2 — CID 106191961

IUPAC4-bromo-5-[(5-oxopyrrolidin-3-yl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one
SMILESO=C1CC(Nc2cnn(CC(F)(F)F)c(=O)c2Br)CN1
InChIInChI=1S/C10H10BrF3N4O2/c11-8-6(17-5-1-7(19)15-2-5)3-16-18(9(8)20)4-10(12,13)14/h3,5,17H,1-2,4H2,(H,15,19)
InChIKeyFQRPQUFIJUCPMB-UHFFFAOYSA-N
MW355.11 g/mol
LogP0.87
Rot. Bonds3

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

4-bromo-5-[(5-oxopyrrolidin-3-yl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one (PubChem CID 106191961) has the molecular formula C10H10BrF3N4O2 and a molecular weight of 355.11 g/mol. Its IUPAC name is 4-bromo-5-[(5-oxopyrrolidin-3-yl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one.

Molecular Properties

Compound Name4-bromo-5-[(5-oxopyrrolidin-3-yl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one
PubChem CID106191961
Molecular FormulaC10H10BrF3N4O2
Molecular Weight355.11 g/mol
Exact Mass353.99
IUPAC Name4-bromo-5-[(5-oxopyrrolidin-3-yl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one
SMILESO=C1CC(Nc2cnn(CC(F)(F)F)c(=O)c2Br)CN1
InChIInChI=1S/C10H10BrF3N4O2/c11-8-6(17-5-1-7(19)15-2-5)3-16-18(9(8)20)4-10(12,13)14/h3,5,17H,1-2,4H2,(H,15,19)
InChIKeyFQRPQUFIJUCPMB-UHFFFAOYSA-N
XLogP0.87
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.11
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-[(5-oxopyrrolidin-3-yl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The IUPAC name of 4-bromo-5-[(5-oxopyrrolidin-3-yl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one (CID 106191961) is 4-bromo-5-[(5-oxopyrrolidin-3-yl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one.
What is the SMILES notation for 4-bromo-5-[(5-oxopyrrolidin-3-yl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The canonical SMILES for 4-bromo-5-[(5-oxopyrrolidin-3-yl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one is O=C1CC(Nc2cnn(CC(F)(F)F)c(=O)c2Br)CN1.
What is the InChIKey of 4-bromo-5-[(5-oxopyrrolidin-3-yl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The InChIKey is FQRPQUFIJUCPMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrF3N4O2/c11-8-6(17-5-1-7(19)15-2-5)3-16-18(9(8)20)4-10(12,13)14/h3,5,17H,1-2,4H2,(H,15,19).
What are the key properties of 4-bromo-5-[(5-oxopyrrolidin-3-yl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
4-bromo-5-[(5-oxopyrrolidin-3-yl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one has a molecular weight of 355.11 g/mol, XLogP of 0.87, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-[(5-oxopyrrolidin-3-yl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one is sourced from PubChem (CID 106191961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).