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

C11H11BrF3N5O — CID 114437838

IUPAC4-bromo-5-[(2-methylpyrazol-3-yl)methylamino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one
SMILESCn1nccc1CNc1cnn(CC(F)(F)F)c(=O)c1Br
InChIInChI=1S/C11H11BrF3N5O/c1-19-7(2-3-17-19)4-16-8-5-18-20(6-11(13,14)15)10(21)9(8)12/h2-3,5,16H,4,6H2,1H3
InChIKeyGPGNIQBEUYYTQV-UHFFFAOYSA-N
MW366.14 g/mol
LogP1.91
Rot. Bonds4

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

4-bromo-5-[(2-methylpyrazol-3-yl)methylamino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one (PubChem CID 114437838) has the molecular formula C11H11BrF3N5O and a molecular weight of 366.14 g/mol. Its IUPAC name is 4-bromo-5-[(2-methylpyrazol-3-yl)methylamino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one.

Molecular Properties

Compound Name4-bromo-5-[(2-methylpyrazol-3-yl)methylamino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one
PubChem CID114437838
Molecular FormulaC11H11BrF3N5O
Molecular Weight366.14 g/mol
Exact Mass365.01
IUPAC Name4-bromo-5-[(2-methylpyrazol-3-yl)methylamino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one
SMILESCn1nccc1CNc1cnn(CC(F)(F)F)c(=O)c1Br
InChIInChI=1S/C11H11BrF3N5O/c1-19-7(2-3-17-19)4-16-8-5-18-20(6-11(13,14)15)10(21)9(8)12/h2-3,5,16H,4,6H2,1H3
InChIKeyGPGNIQBEUYYTQV-UHFFFAOYSA-N
XLogP1.91
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.14
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-[(2-methylpyrazol-3-yl)methylamino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The IUPAC name of 4-bromo-5-[(2-methylpyrazol-3-yl)methylamino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one (CID 114437838) is 4-bromo-5-[(2-methylpyrazol-3-yl)methylamino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one.
What is the SMILES notation for 4-bromo-5-[(2-methylpyrazol-3-yl)methylamino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The canonical SMILES for 4-bromo-5-[(2-methylpyrazol-3-yl)methylamino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one is Cn1nccc1CNc1cnn(CC(F)(F)F)c(=O)c1Br.
What is the InChIKey of 4-bromo-5-[(2-methylpyrazol-3-yl)methylamino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The InChIKey is GPGNIQBEUYYTQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrF3N5O/c1-19-7(2-3-17-19)4-16-8-5-18-20(6-11(13,14)15)10(21)9(8)12/h2-3,5,16H,4,6H2,1H3.
What are the key properties of 4-bromo-5-[(2-methylpyrazol-3-yl)methylamino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
4-bromo-5-[(2-methylpyrazol-3-yl)methylamino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one has a molecular weight of 366.14 g/mol, XLogP of 1.91, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-[(2-methylpyrazol-3-yl)methylamino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one is sourced from PubChem (CID 114437838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).