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

C11H12BrF3N4O2 — CID 106258334

IUPAC4-bromo-5-[(1-methyl-2-oxopyrrolidin-3-yl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one
SMILESCN1CCC(Nc2cnn(CC(F)(F)F)c(=O)c2Br)C1=O
InChIInChI=1S/C11H12BrF3N4O2/c1-18-3-2-6(9(18)20)17-7-4-16-19(5-11(13,14)15)10(21)8(7)12/h4,6,17H,2-3,5H2,1H3
InChIKeyREVNBIZGWKWRSC-UHFFFAOYSA-N
MW369.14 g/mol
LogP1.21
Rot. Bonds3

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

4-bromo-5-[(1-methyl-2-oxopyrrolidin-3-yl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one (PubChem CID 106258334) has the molecular formula C11H12BrF3N4O2 and a molecular weight of 369.14 g/mol. Its IUPAC name is 4-bromo-5-[(1-methyl-2-oxopyrrolidin-3-yl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one.

Molecular Properties

Compound Name4-bromo-5-[(1-methyl-2-oxopyrrolidin-3-yl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one
PubChem CID106258334
Molecular FormulaC11H12BrF3N4O2
Molecular Weight369.14 g/mol
Exact Mass368.01
IUPAC Name4-bromo-5-[(1-methyl-2-oxopyrrolidin-3-yl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one
SMILESCN1CCC(Nc2cnn(CC(F)(F)F)c(=O)c2Br)C1=O
InChIInChI=1S/C11H12BrF3N4O2/c1-18-3-2-6(9(18)20)17-7-4-16-19(5-11(13,14)15)10(21)8(7)12/h4,6,17H,2-3,5H2,1H3
InChIKeyREVNBIZGWKWRSC-UHFFFAOYSA-N
XLogP1.21
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.14
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-(3-Amino-4-methylpyrrolidin-1-yl)-4-bromo-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 103577617
4-Bromo-2-[2-(dimethylamino)ethyl]-5-(4,4,4-trifluorobutan-2-ylamino)pyridazin-3-one
CID 105940370
2-[[5-bromo-6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]amino]-N-ethyl-N-methylacetamide
CID 105966893
4-Bromo-5-[(1-methylpyrrolidin-2-yl)methylamino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 106027126
4-Bromo-5-[(5-oxopyrrolidin-3-yl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 106191961
4-Chloro-5-[(1-methyl-2-oxopyrrolidin-3-yl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 106258121
2-[[5-Bromo-6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]amino]-3-methylbutanamide
CID 106346030
4-Bromo-5-[methyl(pyrrolidin-2-ylmethyl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 106618617
4-Bromo-5-[(3-methylpyrrolidin-3-yl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 107425768
2-[[5-Bromo-6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]amino]acetamide
CID 114431775
2-[[5-bromo-6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]amino]-N-methylacetamide
CID 114433002
2-[[5-bromo-6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]amino]-N,N-dimethylacetamide
CID 114433020

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-[(1-methyl-2-oxopyrrolidin-3-yl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The IUPAC name of 4-bromo-5-[(1-methyl-2-oxopyrrolidin-3-yl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one (CID 106258334) is 4-bromo-5-[(1-methyl-2-oxopyrrolidin-3-yl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one.
What is the SMILES notation for 4-bromo-5-[(1-methyl-2-oxopyrrolidin-3-yl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The canonical SMILES for 4-bromo-5-[(1-methyl-2-oxopyrrolidin-3-yl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one is CN1CCC(Nc2cnn(CC(F)(F)F)c(=O)c2Br)C1=O.
What is the InChIKey of 4-bromo-5-[(1-methyl-2-oxopyrrolidin-3-yl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The InChIKey is REVNBIZGWKWRSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrF3N4O2/c1-18-3-2-6(9(18)20)17-7-4-16-19(5-11(13,14)15)10(21)8(7)12/h4,6,17H,2-3,5H2,1H3.
What are the key properties of 4-bromo-5-[(1-methyl-2-oxopyrrolidin-3-yl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
4-bromo-5-[(1-methyl-2-oxopyrrolidin-3-yl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one has a molecular weight of 369.14 g/mol, XLogP of 1.21, 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-methyl-2-oxopyrrolidin-3-yl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one is sourced from PubChem (CID 106258334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).