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

C12H14ClF3N2O4 — CID 164914115

IUPAC2-[5-chloro-6-oxo-3-propan-2-yl-4-(3,3,3-trifluoropropoxy)pyridazin-1-yl]acetic acid
SMILESCC(C)c1nn(CC(=O)O)c(=O)c(Cl)c1OCCC(F)(F)F
InChIInChI=1S/C12H14ClF3N2O4/c1-6(2)9-10(22-4-3-12(14,15)16)8(13)11(21)18(17-9)5-7(19)20/h6H,3-5H2,1-2H3,(H,19,20)
InChIKeyLLJYKIHJONQJAR-UHFFFAOYSA-N
MW342.70 g/mol
LogP2.44
Rot. Bonds6

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

2-[5-chloro-6-oxo-3-propan-2-yl-4-(3,3,3-trifluoropropoxy)pyridazin-1-yl]acetic acid (PubChem CID 164914115) has the molecular formula C12H14ClF3N2O4 and a molecular weight of 342.70 g/mol. Its IUPAC name is 2-[5-chloro-6-oxo-3-propan-2-yl-4-(3,3,3-trifluoropropoxy)pyridazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5-chloro-6-oxo-3-propan-2-yl-4-(3,3,3-trifluoropropoxy)pyridazin-1-yl]acetic acid
PubChem CID164914115
Molecular FormulaC12H14ClF3N2O4
Molecular Weight342.70 g/mol
Exact Mass342.06
IUPAC Name2-[5-chloro-6-oxo-3-propan-2-yl-4-(3,3,3-trifluoropropoxy)pyridazin-1-yl]acetic acid
SMILESCC(C)c1nn(CC(=O)O)c(=O)c(Cl)c1OCCC(F)(F)F
InChIInChI=1S/C12H14ClF3N2O4/c1-6(2)9-10(22-4-3-12(14,15)16)8(13)11(21)18(17-9)5-7(19)20/h6H,3-5H2,1-2H3,(H,19,20)
InChIKeyLLJYKIHJONQJAR-UHFFFAOYSA-N
XLogP2.44
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.70
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[5-chloro-6-oxo-3-propan-2-yl-4-(3,3,3-trifluoropropoxy)pyridazin-1-yl]acetic acid with MolForge

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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-(2,2,2-trifluoroethoxy)pyridazin-1-yl]acetic acid
CID 164914104
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-(3,3,3-trifluoropropoxy)pyridazin-1-yl]acetic acid?
The IUPAC name of 2-[5-chloro-6-oxo-3-propan-2-yl-4-(3,3,3-trifluoropropoxy)pyridazin-1-yl]acetic acid (CID 164914115) is 2-[5-chloro-6-oxo-3-propan-2-yl-4-(3,3,3-trifluoropropoxy)pyridazin-1-yl]acetic acid.
What is the SMILES notation for 2-[5-chloro-6-oxo-3-propan-2-yl-4-(3,3,3-trifluoropropoxy)pyridazin-1-yl]acetic acid?
The canonical SMILES for 2-[5-chloro-6-oxo-3-propan-2-yl-4-(3,3,3-trifluoropropoxy)pyridazin-1-yl]acetic acid is CC(C)c1nn(CC(=O)O)c(=O)c(Cl)c1OCCC(F)(F)F.
What is the InChIKey of 2-[5-chloro-6-oxo-3-propan-2-yl-4-(3,3,3-trifluoropropoxy)pyridazin-1-yl]acetic acid?
The InChIKey is LLJYKIHJONQJAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClF3N2O4/c1-6(2)9-10(22-4-3-12(14,15)16)8(13)11(21)18(17-9)5-7(19)20/h6H,3-5H2,1-2H3,(H,19,20).
What are the key properties of 2-[5-chloro-6-oxo-3-propan-2-yl-4-(3,3,3-trifluoropropoxy)pyridazin-1-yl]acetic acid?
2-[5-chloro-6-oxo-3-propan-2-yl-4-(3,3,3-trifluoropropoxy)pyridazin-1-yl]acetic acid has a molecular weight of 342.70 g/mol, XLogP of 2.44, 6 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-(3,3,3-trifluoropropoxy)pyridazin-1-yl]acetic acid is sourced from PubChem (CID 164914115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).