methyl 2-[[5-chloro-6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]amino]acetate

C9H9ClF3N3O3 — CID 114432336

IUPACmethyl 2-[[5-chloro-6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]amino]acetate
SMILESCOC(=O)CNc1cnn(CC(F)(F)F)c(=O)c1Cl
InChIInChI=1S/C9H9ClF3N3O3/c1-19-6(17)3-14-5-2-15-16(4-9(11,12)13)8(18)7(5)10/h2,14H,3-4H2,1H3
InChIKeyIMTNMLNRHZMOBV-UHFFFAOYSA-N
MW299.64 g/mol
LogP1.04
Rot. Bonds4

About methyl 2-[[5-chloro-6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]amino]acetate

methyl 2-[[5-chloro-6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]amino]acetate (PubChem CID 114432336) has the molecular formula C9H9ClF3N3O3 and a molecular weight of 299.64 g/mol. Its IUPAC name is methyl 2-[[5-chloro-6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[5-chloro-6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]amino]acetate
PubChem CID114432336
Molecular FormulaC9H9ClF3N3O3
Molecular Weight299.64 g/mol
Exact Mass299.03
IUPAC Namemethyl 2-[[5-chloro-6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]amino]acetate
SMILESCOC(=O)CNc1cnn(CC(F)(F)F)c(=O)c1Cl
InChIInChI=1S/C9H9ClF3N3O3/c1-19-6(17)3-14-5-2-15-16(4-9(11,12)13)8(18)7(5)10/h2,14H,3-4H2,1H3
InChIKeyIMTNMLNRHZMOBV-UHFFFAOYSA-N
XLogP1.04
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.64
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-chloro-6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]amino]acetate?
The IUPAC name of methyl 2-[[5-chloro-6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]amino]acetate (CID 114432336) is methyl 2-[[5-chloro-6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]amino]acetate.
What is the SMILES notation for methyl 2-[[5-chloro-6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]amino]acetate?
The canonical SMILES for methyl 2-[[5-chloro-6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]amino]acetate is COC(=O)CNc1cnn(CC(F)(F)F)c(=O)c1Cl.
What is the InChIKey of methyl 2-[[5-chloro-6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]amino]acetate?
The InChIKey is IMTNMLNRHZMOBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClF3N3O3/c1-19-6(17)3-14-5-2-15-16(4-9(11,12)13)8(18)7(5)10/h2,14H,3-4H2,1H3.
What are the key properties of methyl 2-[[5-chloro-6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]amino]acetate?
methyl 2-[[5-chloro-6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]amino]acetate has a molecular weight of 299.64 g/mol, XLogP of 1.04, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-chloro-6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]amino]acetate is sourced from PubChem (CID 114432336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).