2-[5-chloro-6-oxo-3-propan-2-yl-4-(2,2,2-trifluoroethoxy)pyridazin-1-yl]acetic acid

C11H12ClF3N2O4 — CID 164914104

IUPAC2-[5-chloro-6-oxo-3-propan-2-yl-4-(2,2,2-trifluoroethoxy)pyridazin-1-yl]acetic acid
SMILESCC(C)c1nn(CC(=O)O)c(=O)c(Cl)c1OCC(F)(F)F
InChIInChI=1S/C11H12ClF3N2O4/c1-5(2)8-9(21-4-11(13,14)15)7(12)10(20)17(16-8)3-6(18)19/h5H,3-4H2,1-2H3,(H,18,19)
InChIKeyWZUHUKMYOAKSDF-UHFFFAOYSA-N
MW328.67 g/mol
LogP2.05
Rot. Bonds5

About 2-[5-chloro-6-oxo-3-propan-2-yl-4-(2,2,2-trifluoroethoxy)pyridazin-1-yl]acetic acid

2-[5-chloro-6-oxo-3-propan-2-yl-4-(2,2,2-trifluoroethoxy)pyridazin-1-yl]acetic acid (PubChem CID 164914104) has the molecular formula C11H12ClF3N2O4 and a molecular weight of 328.67 g/mol. Its IUPAC name is 2-[5-chloro-6-oxo-3-propan-2-yl-4-(2,2,2-trifluoroethoxy)pyridazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5-chloro-6-oxo-3-propan-2-yl-4-(2,2,2-trifluoroethoxy)pyridazin-1-yl]acetic acid
PubChem CID164914104
Molecular FormulaC11H12ClF3N2O4
Molecular Weight328.67 g/mol
Exact Mass328.04
IUPAC Name2-[5-chloro-6-oxo-3-propan-2-yl-4-(2,2,2-trifluoroethoxy)pyridazin-1-yl]acetic acid
SMILESCC(C)c1nn(CC(=O)O)c(=O)c(Cl)c1OCC(F)(F)F
InChIInChI=1S/C11H12ClF3N2O4/c1-5(2)8-9(21-4-11(13,14)15)7(12)10(20)17(16-8)3-6(18)19/h5H,3-4H2,1-2H3,(H,18,19)
InChIKeyWZUHUKMYOAKSDF-UHFFFAOYSA-N
XLogP2.05
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.67
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Ethyl 2-[4-(2,2-difluoropropoxy)-6-oxo-3-propan-2-ylpyridazin-1-yl]acetate
CID 164914074
Ethyl 2-[6-oxo-3-propan-2-yl-4-(3,3,3-trifluoropropoxy)pyridazin-1-yl]acetate
CID 164914098
2-[5-(Difluoromethyl)-4-(2-methylpropoxy)-6-oxo-3-propan-2-ylpyridazin-1-yl]acetic acid
CID 164914103
2-[5-Chloro-6-oxo-3-propan-2-yl-4-(3,3,3-trifluoropropoxy)pyridazin-1-yl]acetic acid
CID 164914115
Ethyl 2-[4-(2-methylpropoxy)-6-oxo-3-propan-2-yl-5-(trifluoromethyl)pyridazin-1-yl]acetate
CID 164914161
Ethyl 2-[5-(difluoromethyl)-4-(2-methylpropoxy)-6-oxo-3-propan-2-ylpyridazin-1-yl]acetate
CID 164914232
Ethyl 2-[5-chloro-6-oxo-3-propan-2-yl-4-(3,3,3-trifluoropropoxy)pyridazin-1-yl]acetate
CID 164914238
Ethyl 2-[5-chloro-6-oxo-3-propan-2-yl-4-(2,2,2-trifluoroethoxy)pyridazin-1-yl]acetate
CID 164914246
2-[5-Chloro-4-(2,2-difluoropropoxy)-6-oxo-3-propan-2-ylpyridazin-1-yl]acetic acid
CID 164914249
2-[5-Fluoro-4-(2-methylpropoxy)-6-oxo-3-propan-2-ylpyridazin-1-yl]acetic acid
CID 164914274
2-[4-(2-Methylpropoxy)-6-oxo-3-propan-2-yl-5-(trifluoromethyl)pyridazin-1-yl]acetic acid
CID 164914275
Ethyl 2-[5-fluoro-4-(2-methylpropoxy)-6-oxo-3-propan-2-ylpyridazin-1-yl]acetate
CID 164914295

Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-6-oxo-3-propan-2-yl-4-(2,2,2-trifluoroethoxy)pyridazin-1-yl]acetic acid?
The IUPAC name of 2-[5-chloro-6-oxo-3-propan-2-yl-4-(2,2,2-trifluoroethoxy)pyridazin-1-yl]acetic acid (CID 164914104) is 2-[5-chloro-6-oxo-3-propan-2-yl-4-(2,2,2-trifluoroethoxy)pyridazin-1-yl]acetic acid.
What is the SMILES notation for 2-[5-chloro-6-oxo-3-propan-2-yl-4-(2,2,2-trifluoroethoxy)pyridazin-1-yl]acetic acid?
The canonical SMILES for 2-[5-chloro-6-oxo-3-propan-2-yl-4-(2,2,2-trifluoroethoxy)pyridazin-1-yl]acetic acid is CC(C)c1nn(CC(=O)O)c(=O)c(Cl)c1OCC(F)(F)F.
What is the InChIKey of 2-[5-chloro-6-oxo-3-propan-2-yl-4-(2,2,2-trifluoroethoxy)pyridazin-1-yl]acetic acid?
The InChIKey is WZUHUKMYOAKSDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClF3N2O4/c1-5(2)8-9(21-4-11(13,14)15)7(12)10(20)17(16-8)3-6(18)19/h5H,3-4H2,1-2H3,(H,18,19).
What are the key properties of 2-[5-chloro-6-oxo-3-propan-2-yl-4-(2,2,2-trifluoroethoxy)pyridazin-1-yl]acetic acid?
2-[5-chloro-6-oxo-3-propan-2-yl-4-(2,2,2-trifluoroethoxy)pyridazin-1-yl]acetic acid has a molecular weight of 328.67 g/mol, XLogP of 2.05, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-6-oxo-3-propan-2-yl-4-(2,2,2-trifluoroethoxy)pyridazin-1-yl]acetic acid is sourced from PubChem (CID 164914104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).