5-[[1-(aminomethyl)cyclopentyl]amino]-4-bromo-2-(2,2,2-trifluoroethyl)pyridazin-3-one

C12H16BrF3N4O — CID 114445328

IUPAC5-[[1-(aminomethyl)cyclopentyl]amino]-4-bromo-2-(2,2,2-trifluoroethyl)pyridazin-3-one
SMILESNCC1(Nc2cnn(CC(F)(F)F)c(=O)c2Br)CCCC1
InChIInChI=1S/C12H16BrF3N4O/c13-9-8(19-11(6-17)3-1-2-4-11)5-18-20(10(9)21)7-12(14,15)16/h5,19H,1-4,6-7,17H2
InChIKeyBTZKSOAMCSPUAI-UHFFFAOYSA-N
MW369.19 g/mol
LogP2.25
Rot. Bonds4

About 5-[[1-(aminomethyl)cyclopentyl]amino]-4-bromo-2-(2,2,2-trifluoroethyl)pyridazin-3-one

5-[[1-(aminomethyl)cyclopentyl]amino]-4-bromo-2-(2,2,2-trifluoroethyl)pyridazin-3-one (PubChem CID 114445328) has the molecular formula C12H16BrF3N4O and a molecular weight of 369.19 g/mol. Its IUPAC name is 5-[[1-(aminomethyl)cyclopentyl]amino]-4-bromo-2-(2,2,2-trifluoroethyl)pyridazin-3-one.

Molecular Properties

Compound Name5-[[1-(aminomethyl)cyclopentyl]amino]-4-bromo-2-(2,2,2-trifluoroethyl)pyridazin-3-one
PubChem CID114445328
Molecular FormulaC12H16BrF3N4O
Molecular Weight369.19 g/mol
Exact Mass368.05
IUPAC Name5-[[1-(aminomethyl)cyclopentyl]amino]-4-bromo-2-(2,2,2-trifluoroethyl)pyridazin-3-one
SMILESNCC1(Nc2cnn(CC(F)(F)F)c(=O)c2Br)CCCC1
InChIInChI=1S/C12H16BrF3N4O/c13-9-8(19-11(6-17)3-1-2-4-11)5-18-20(10(9)21)7-12(14,15)16/h5,19H,1-4,6-7,17H2
InChIKeyBTZKSOAMCSPUAI-UHFFFAOYSA-N
XLogP2.25
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.19
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[[1-(aminomethyl)cyclopentyl]amino]-4-bromo-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The IUPAC name of 5-[[1-(aminomethyl)cyclopentyl]amino]-4-bromo-2-(2,2,2-trifluoroethyl)pyridazin-3-one (CID 114445328) is 5-[[1-(aminomethyl)cyclopentyl]amino]-4-bromo-2-(2,2,2-trifluoroethyl)pyridazin-3-one.
What is the SMILES notation for 5-[[1-(aminomethyl)cyclopentyl]amino]-4-bromo-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The canonical SMILES for 5-[[1-(aminomethyl)cyclopentyl]amino]-4-bromo-2-(2,2,2-trifluoroethyl)pyridazin-3-one is NCC1(Nc2cnn(CC(F)(F)F)c(=O)c2Br)CCCC1.
What is the InChIKey of 5-[[1-(aminomethyl)cyclopentyl]amino]-4-bromo-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The InChIKey is BTZKSOAMCSPUAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrF3N4O/c13-9-8(19-11(6-17)3-1-2-4-11)5-18-20(10(9)21)7-12(14,15)16/h5,19H,1-4,6-7,17H2.
What are the key properties of 5-[[1-(aminomethyl)cyclopentyl]amino]-4-bromo-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
5-[[1-(aminomethyl)cyclopentyl]amino]-4-bromo-2-(2,2,2-trifluoroethyl)pyridazin-3-one has a molecular weight of 369.19 g/mol, XLogP of 2.25, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-(aminomethyl)cyclopentyl]amino]-4-bromo-2-(2,2,2-trifluoroethyl)pyridazin-3-one is sourced from PubChem (CID 114445328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).