4-chloro-5-(methylamino)-2-(trifluoromethyl)pyridazin-3-one

C6H5ClF3N3O — CID 70372555

IUPAC4-chloro-5-(methylamino)-2-(trifluoromethyl)pyridazin-3-one
SMILESCNc1cnn(C(F)(F)F)c(=O)c1Cl
InChIInChI=1S/C6H5ClF3N3O/c1-11-3-2-12-13(6(8,9)10)5(14)4(3)7/h2,11H,1H3
InChIKeyMCSSATLLSNLNPG-UHFFFAOYSA-N
MW227.57 g/mol
LogP1.41
Rot. Bonds1

About 4-chloro-5-(methylamino)-2-(trifluoromethyl)pyridazin-3-one

4-chloro-5-(methylamino)-2-(trifluoromethyl)pyridazin-3-one (PubChem CID 70372555) has the molecular formula C6H5ClF3N3O and a molecular weight of 227.57 g/mol. Its IUPAC name is 4-chloro-5-(methylamino)-2-(trifluoromethyl)pyridazin-3-one.

Molecular Properties

Compound Name4-chloro-5-(methylamino)-2-(trifluoromethyl)pyridazin-3-one
PubChem CID70372555
Molecular FormulaC6H5ClF3N3O
Molecular Weight227.57 g/mol
Exact Mass227.01
IUPAC Name4-chloro-5-(methylamino)-2-(trifluoromethyl)pyridazin-3-one
SMILESCNc1cnn(C(F)(F)F)c(=O)c1Cl
InChIInChI=1S/C6H5ClF3N3O/c1-11-3-2-12-13(6(8,9)10)5(14)4(3)7/h2,11H,1H3
InChIKeyMCSSATLLSNLNPG-UHFFFAOYSA-N
XLogP1.41
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.57
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-(methylamino)-2-(trifluoromethyl)pyridazin-3-one?
The IUPAC name of 4-chloro-5-(methylamino)-2-(trifluoromethyl)pyridazin-3-one (CID 70372555) is 4-chloro-5-(methylamino)-2-(trifluoromethyl)pyridazin-3-one.
What is the SMILES notation for 4-chloro-5-(methylamino)-2-(trifluoromethyl)pyridazin-3-one?
The canonical SMILES for 4-chloro-5-(methylamino)-2-(trifluoromethyl)pyridazin-3-one is CNc1cnn(C(F)(F)F)c(=O)c1Cl.
What is the InChIKey of 4-chloro-5-(methylamino)-2-(trifluoromethyl)pyridazin-3-one?
The InChIKey is MCSSATLLSNLNPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5ClF3N3O/c1-11-3-2-12-13(6(8,9)10)5(14)4(3)7/h2,11H,1H3.
What are the key properties of 4-chloro-5-(methylamino)-2-(trifluoromethyl)pyridazin-3-one?
4-chloro-5-(methylamino)-2-(trifluoromethyl)pyridazin-3-one has a molecular weight of 227.57 g/mol, XLogP of 1.41, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-(methylamino)-2-(trifluoromethyl)pyridazin-3-one is sourced from PubChem (CID 70372555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).