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

C12H16BrF3N4O — CID 106027126

IUPAC4-bromo-5-[(1-methylpyrrolidin-2-yl)methylamino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one
SMILESCN1CCCC1CNc1cnn(CC(F)(F)F)c(=O)c1Br
InChIInChI=1S/C12H16BrF3N4O/c1-19-4-2-3-8(19)5-17-9-6-18-20(7-12(14,15)16)11(21)10(9)13/h6,8,17H,2-5,7H2,1H3
InChIKeyHUGHEQJXZZGPQF-UHFFFAOYSA-N
MW369.19 g/mol
LogP2.07
Rot. Bonds4

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

4-bromo-5-[(1-methylpyrrolidin-2-yl)methylamino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one (PubChem CID 106027126) has the molecular formula C12H16BrF3N4O and a molecular weight of 369.19 g/mol. Its IUPAC name is 4-bromo-5-[(1-methylpyrrolidin-2-yl)methylamino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one.

Molecular Properties

Compound Name4-bromo-5-[(1-methylpyrrolidin-2-yl)methylamino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one
PubChem CID106027126
Molecular FormulaC12H16BrF3N4O
Molecular Weight369.19 g/mol
Exact Mass368.05
IUPAC Name4-bromo-5-[(1-methylpyrrolidin-2-yl)methylamino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one
SMILESCN1CCCC1CNc1cnn(CC(F)(F)F)c(=O)c1Br
InChIInChI=1S/C12H16BrF3N4O/c1-19-4-2-3-8(19)5-17-9-6-18-20(7-12(14,15)16)11(21)10(9)13/h6,8,17H,2-5,7H2,1H3
InChIKeyHUGHEQJXZZGPQF-UHFFFAOYSA-N
XLogP2.07
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.19
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-[(1-methylpyrrolidin-2-yl)methylamino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The IUPAC name of 4-bromo-5-[(1-methylpyrrolidin-2-yl)methylamino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one (CID 106027126) is 4-bromo-5-[(1-methylpyrrolidin-2-yl)methylamino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one.
What is the SMILES notation for 4-bromo-5-[(1-methylpyrrolidin-2-yl)methylamino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The canonical SMILES for 4-bromo-5-[(1-methylpyrrolidin-2-yl)methylamino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one is CN1CCCC1CNc1cnn(CC(F)(F)F)c(=O)c1Br.
What is the InChIKey of 4-bromo-5-[(1-methylpyrrolidin-2-yl)methylamino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The InChIKey is HUGHEQJXZZGPQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrF3N4O/c1-19-4-2-3-8(19)5-17-9-6-18-20(7-12(14,15)16)11(21)10(9)13/h6,8,17H,2-5,7H2,1H3.
What are the key properties of 4-bromo-5-[(1-methylpyrrolidin-2-yl)methylamino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
4-bromo-5-[(1-methylpyrrolidin-2-yl)methylamino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one has a molecular weight of 369.19 g/mol, XLogP of 2.07, 4 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-2-yl)methylamino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one is sourced from PubChem (CID 106027126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).