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

C11H14BrF3N4O — CID 103577617

IUPAC5-(3-amino-4-methylpyrrolidin-1-yl)-4-bromo-2-(2,2,2-trifluoroethyl)pyridazin-3-one
SMILESCC1CN(c2cnn(CC(F)(F)F)c(=O)c2Br)CC1N
InChIInChI=1S/C11H14BrF3N4O/c1-6-3-18(4-7(6)16)8-2-17-19(5-11(13,14)15)10(20)9(8)12/h2,6-7H,3-5,16H2,1H3
InChIKeyNAXYCFMXOGCWDS-UHFFFAOYSA-N
MW355.16 g/mol
LogP1.35
Rot. Bonds2

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

5-(3-amino-4-methylpyrrolidin-1-yl)-4-bromo-2-(2,2,2-trifluoroethyl)pyridazin-3-one (PubChem CID 103577617) has the molecular formula C11H14BrF3N4O and a molecular weight of 355.16 g/mol. Its IUPAC name is 5-(3-amino-4-methylpyrrolidin-1-yl)-4-bromo-2-(2,2,2-trifluoroethyl)pyridazin-3-one.

Molecular Properties

Compound Name5-(3-amino-4-methylpyrrolidin-1-yl)-4-bromo-2-(2,2,2-trifluoroethyl)pyridazin-3-one
PubChem CID103577617
Molecular FormulaC11H14BrF3N4O
Molecular Weight355.16 g/mol
Exact Mass354.03
IUPAC Name5-(3-amino-4-methylpyrrolidin-1-yl)-4-bromo-2-(2,2,2-trifluoroethyl)pyridazin-3-one
SMILESCC1CN(c2cnn(CC(F)(F)F)c(=O)c2Br)CC1N
InChIInChI=1S/C11H14BrF3N4O/c1-6-3-18(4-7(6)16)8-2-17-19(5-11(13,14)15)10(20)9(8)12/h2,6-7H,3-5,16H2,1H3
InChIKeyNAXYCFMXOGCWDS-UHFFFAOYSA-N
XLogP1.35
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.16
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-(3-Amino-4-methylpyrrolidin-1-yl)-4-chloro-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 103577435
5-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-4-bromo-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 104922086
4-bromo-5-[2-[(2R)-pyrrolidin-2-yl]ethylamino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 104973223
4-bromo-5-[2-[(2S)-pyrrolidin-2-yl]ethylamino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 104973625
4-bromo-5-[(3R)-3-methylpiperazin-1-yl]-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 104976216
4-bromo-5-[(3S)-3-methylpiperazin-1-yl]-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 104977662
4-Bromo-2-[2-(dimethylamino)ethyl]-5-(4,4,4-trifluorobutan-2-ylamino)pyridazin-3-one
CID 105940370
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-Bromo-5-[(1-methyl-2-oxopyrrolidin-3-yl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 106258334
4-Bromo-2-[2-(dimethylamino)ethyl]-5-(2,2,3,3-tetrafluoropropylamino)pyridazin-3-one
CID 106293708
2-[[5-Bromo-6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]amino]-3-methylbutanamide
CID 106346030

Frequently Asked Questions

What is the IUPAC name of 5-(3-amino-4-methylpyrrolidin-1-yl)-4-bromo-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The IUPAC name of 5-(3-amino-4-methylpyrrolidin-1-yl)-4-bromo-2-(2,2,2-trifluoroethyl)pyridazin-3-one (CID 103577617) is 5-(3-amino-4-methylpyrrolidin-1-yl)-4-bromo-2-(2,2,2-trifluoroethyl)pyridazin-3-one.
What is the SMILES notation for 5-(3-amino-4-methylpyrrolidin-1-yl)-4-bromo-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The canonical SMILES for 5-(3-amino-4-methylpyrrolidin-1-yl)-4-bromo-2-(2,2,2-trifluoroethyl)pyridazin-3-one is CC1CN(c2cnn(CC(F)(F)F)c(=O)c2Br)CC1N.
What is the InChIKey of 5-(3-amino-4-methylpyrrolidin-1-yl)-4-bromo-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The InChIKey is NAXYCFMXOGCWDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrF3N4O/c1-6-3-18(4-7(6)16)8-2-17-19(5-11(13,14)15)10(20)9(8)12/h2,6-7H,3-5,16H2,1H3.
What are the key properties of 5-(3-amino-4-methylpyrrolidin-1-yl)-4-bromo-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
5-(3-amino-4-methylpyrrolidin-1-yl)-4-bromo-2-(2,2,2-trifluoroethyl)pyridazin-3-one has a molecular weight of 355.16 g/mol, XLogP of 1.35, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-amino-4-methylpyrrolidin-1-yl)-4-bromo-2-(2,2,2-trifluoroethyl)pyridazin-3-one is sourced from PubChem (CID 103577617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).