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

C11H11ClF3N3O3 — CID 106215081

IUPACmethyl 2-[5-chloro-6-oxo-4-[[1-(trifluoromethyl)cyclopropyl]amino]pyridazin-1-yl]acetate
SMILESCOC(=O)Cn1ncc(NC2(C(F)(F)F)CC2)c(Cl)c1=O
InChIInChI=1S/C11H11ClF3N3O3/c1-21-7(19)5-18-9(20)8(12)6(4-16-18)17-10(2-3-10)11(13,14)15/h4,17H,2-3,5H2,1H3
InChIKeyRGOSLUMALZXWMQ-UHFFFAOYSA-N
MW325.67 g/mol
LogP1.58
Rot. Bonds4

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

methyl 2-[5-chloro-6-oxo-4-[[1-(trifluoromethyl)cyclopropyl]amino]pyridazin-1-yl]acetate (PubChem CID 106215081) has the molecular formula C11H11ClF3N3O3 and a molecular weight of 325.67 g/mol. Its IUPAC name is methyl 2-[5-chloro-6-oxo-4-[[1-(trifluoromethyl)cyclopropyl]amino]pyridazin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-chloro-6-oxo-4-[[1-(trifluoromethyl)cyclopropyl]amino]pyridazin-1-yl]acetate
PubChem CID106215081
Molecular FormulaC11H11ClF3N3O3
Molecular Weight325.67 g/mol
Exact Mass325.04
IUPAC Namemethyl 2-[5-chloro-6-oxo-4-[[1-(trifluoromethyl)cyclopropyl]amino]pyridazin-1-yl]acetate
SMILESCOC(=O)Cn1ncc(NC2(C(F)(F)F)CC2)c(Cl)c1=O
InChIInChI=1S/C11H11ClF3N3O3/c1-21-7(19)5-18-9(20)8(12)6(4-16-18)17-10(2-3-10)11(13,14)15/h4,17H,2-3,5H2,1H3
InChIKeyRGOSLUMALZXWMQ-UHFFFAOYSA-N
XLogP1.58
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.67
LogP ≤ 51.58
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-4-[[1-(trifluoromethyl)cyclopropyl]amino]pyridazin-1-yl]acetate?
The IUPAC name of methyl 2-[5-chloro-6-oxo-4-[[1-(trifluoromethyl)cyclopropyl]amino]pyridazin-1-yl]acetate (CID 106215081) is methyl 2-[5-chloro-6-oxo-4-[[1-(trifluoromethyl)cyclopropyl]amino]pyridazin-1-yl]acetate.
What is the SMILES notation for methyl 2-[5-chloro-6-oxo-4-[[1-(trifluoromethyl)cyclopropyl]amino]pyridazin-1-yl]acetate?
The canonical SMILES for methyl 2-[5-chloro-6-oxo-4-[[1-(trifluoromethyl)cyclopropyl]amino]pyridazin-1-yl]acetate is COC(=O)Cn1ncc(NC2(C(F)(F)F)CC2)c(Cl)c1=O.
What is the InChIKey of methyl 2-[5-chloro-6-oxo-4-[[1-(trifluoromethyl)cyclopropyl]amino]pyridazin-1-yl]acetate?
The InChIKey is RGOSLUMALZXWMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClF3N3O3/c1-21-7(19)5-18-9(20)8(12)6(4-16-18)17-10(2-3-10)11(13,14)15/h4,17H,2-3,5H2,1H3.
What are the key properties of methyl 2-[5-chloro-6-oxo-4-[[1-(trifluoromethyl)cyclopropyl]amino]pyridazin-1-yl]acetate?
methyl 2-[5-chloro-6-oxo-4-[[1-(trifluoromethyl)cyclopropyl]amino]pyridazin-1-yl]acetate has a molecular weight of 325.67 g/mol, XLogP of 1.58, 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-4-[[1-(trifluoromethyl)cyclopropyl]amino]pyridazin-1-yl]acetate is sourced from PubChem (CID 106215081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).