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

C12H16BrF3N4O — CID 114447001

IUPAC4-bromo-5-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-(2,2,2-trifluoroethyl)pyridazin-3-one
SMILESCNCC1CCCN1c1cnn(CC(F)(F)F)c(=O)c1Br
InChIInChI=1S/C12H16BrF3N4O/c1-17-5-8-3-2-4-19(8)9-6-18-20(7-12(14,15)16)11(21)10(9)13/h6,8,17H,2-5,7H2,1H3
InChIKeyGJDNVBFZBSVJEI-UHFFFAOYSA-N
MW369.19 g/mol
LogP1.76
Rot. Bonds4

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

4-bromo-5-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-(2,2,2-trifluoroethyl)pyridazin-3-one (PubChem CID 114447001) has the molecular formula C12H16BrF3N4O and a molecular weight of 369.19 g/mol. Its IUPAC name is 4-bromo-5-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-(2,2,2-trifluoroethyl)pyridazin-3-one.

Molecular Properties

Compound Name4-bromo-5-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-(2,2,2-trifluoroethyl)pyridazin-3-one
PubChem CID114447001
Molecular FormulaC12H16BrF3N4O
Molecular Weight369.19 g/mol
Exact Mass368.05
IUPAC Name4-bromo-5-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-(2,2,2-trifluoroethyl)pyridazin-3-one
SMILESCNCC1CCCN1c1cnn(CC(F)(F)F)c(=O)c1Br
InChIInChI=1S/C12H16BrF3N4O/c1-17-5-8-3-2-4-19(8)9-6-18-20(7-12(14,15)16)11(21)10(9)13/h6,8,17H,2-5,7H2,1H3
InChIKeyGJDNVBFZBSVJEI-UHFFFAOYSA-N
XLogP1.76
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 ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The IUPAC name of 4-bromo-5-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-(2,2,2-trifluoroethyl)pyridazin-3-one (CID 114447001) is 4-bromo-5-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-(2,2,2-trifluoroethyl)pyridazin-3-one.
What is the SMILES notation for 4-bromo-5-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The canonical SMILES for 4-bromo-5-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-(2,2,2-trifluoroethyl)pyridazin-3-one is CNCC1CCCN1c1cnn(CC(F)(F)F)c(=O)c1Br.
What is the InChIKey of 4-bromo-5-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The InChIKey is GJDNVBFZBSVJEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrF3N4O/c1-17-5-8-3-2-4-19(8)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-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
4-bromo-5-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-(2,2,2-trifluoroethyl)pyridazin-3-one has a molecular weight of 369.19 g/mol, XLogP of 1.76, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-(2,2,2-trifluoroethyl)pyridazin-3-one is sourced from PubChem (CID 114447001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).