propan-2-yl 2-chloro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]benzoate

C16H14ClF3N2O3 — CID 145266833

IUPACpropan-2-yl 2-chloro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]benzoate
SMILESCC(C)OC(=O)c1cc(-c2nn(C)c(C(F)(F)F)cc2=O)ccc1Cl
InChIInChI=1S/C16H14ClF3N2O3/c1-8(2)25-15(24)10-6-9(4-5-11(10)17)14-12(23)7-13(16(18,19)20)22(3)21-14/h4-8H,1-3H3
InChIKeyGSLYFQILOXGJKO-UHFFFAOYSA-N
MW374.75 g/mol
LogP3.68
Rot. Bonds3

About propan-2-yl 2-chloro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]benzoate

propan-2-yl 2-chloro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]benzoate (PubChem CID 145266833) has the molecular formula C16H14ClF3N2O3 and a molecular weight of 374.75 g/mol. Its IUPAC name is propan-2-yl 2-chloro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]benzoate.

Molecular Properties

Compound Namepropan-2-yl 2-chloro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]benzoate
PubChem CID145266833
Molecular FormulaC16H14ClF3N2O3
Molecular Weight374.75 g/mol
Exact Mass374.06
IUPAC Namepropan-2-yl 2-chloro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]benzoate
SMILESCC(C)OC(=O)c1cc(-c2nn(C)c(C(F)(F)F)cc2=O)ccc1Cl
InChIInChI=1S/C16H14ClF3N2O3/c1-8(2)25-15(24)10-6-9(4-5-11(10)17)14-12(23)7-13(16(18,19)20)22(3)21-14/h4-8H,1-3H3
InChIKeyGSLYFQILOXGJKO-UHFFFAOYSA-N
XLogP3.68
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.75
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-chloro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]benzoate?
The IUPAC name of propan-2-yl 2-chloro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]benzoate (CID 145266833) is propan-2-yl 2-chloro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]benzoate.
What is the SMILES notation for propan-2-yl 2-chloro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]benzoate?
The canonical SMILES for propan-2-yl 2-chloro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]benzoate is CC(C)OC(=O)c1cc(-c2nn(C)c(C(F)(F)F)cc2=O)ccc1Cl.
What is the InChIKey of propan-2-yl 2-chloro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]benzoate?
The InChIKey is GSLYFQILOXGJKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClF3N2O3/c1-8(2)25-15(24)10-6-9(4-5-11(10)17)14-12(23)7-13(16(18,19)20)22(3)21-14/h4-8H,1-3H3.
What are the key properties of propan-2-yl 2-chloro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]benzoate?
propan-2-yl 2-chloro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]benzoate has a molecular weight of 374.75 g/mol, XLogP of 3.68, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-chloro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]benzoate is sourced from PubChem (CID 145266833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).