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

C16H14ClF3N2O3 — CID 22508481

IUPACpropan-2-yl 2-chloro-5-[5-methyl-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]benzoate
SMILESCc1c(C(F)(F)F)cnn(-c2ccc(Cl)c(C(=O)OC(C)C)c2)c1=O
InChIInChI=1S/C16H14ClF3N2O3/c1-8(2)25-15(24)11-6-10(4-5-13(11)17)22-14(23)9(3)12(7-21-22)16(18,19)20/h4-8H,1-3H3
InChIKeyLYJQRYKYUYGBMB-UHFFFAOYSA-N
MW374.75 g/mol
LogP3.78
Rot. Bonds3

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

propan-2-yl 2-chloro-5-[5-methyl-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]benzoate (PubChem CID 22508481) has the molecular formula C16H14ClF3N2O3 and a molecular weight of 374.75 g/mol. Its IUPAC name is propan-2-yl 2-chloro-5-[5-methyl-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]benzoate.

Molecular Properties

Compound Namepropan-2-yl 2-chloro-5-[5-methyl-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]benzoate
PubChem CID22508481
Molecular FormulaC16H14ClF3N2O3
Molecular Weight374.75 g/mol
Exact Mass374.06
IUPAC Namepropan-2-yl 2-chloro-5-[5-methyl-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]benzoate
SMILESCc1c(C(F)(F)F)cnn(-c2ccc(Cl)c(C(=O)OC(C)C)c2)c1=O
InChIInChI=1S/C16H14ClF3N2O3/c1-8(2)25-15(24)11-6-10(4-5-13(11)17)22-14(23)9(3)12(7-21-22)16(18,19)20/h4-8H,1-3H3
InChIKeyLYJQRYKYUYGBMB-UHFFFAOYSA-N
XLogP3.78
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 ≤ 53.78
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-[5-methyl-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]benzoate?
The IUPAC name of propan-2-yl 2-chloro-5-[5-methyl-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]benzoate (CID 22508481) is propan-2-yl 2-chloro-5-[5-methyl-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]benzoate.
What is the SMILES notation for propan-2-yl 2-chloro-5-[5-methyl-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]benzoate?
The canonical SMILES for propan-2-yl 2-chloro-5-[5-methyl-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]benzoate is Cc1c(C(F)(F)F)cnn(-c2ccc(Cl)c(C(=O)OC(C)C)c2)c1=O.
What is the InChIKey of propan-2-yl 2-chloro-5-[5-methyl-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]benzoate?
The InChIKey is LYJQRYKYUYGBMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClF3N2O3/c1-8(2)25-15(24)11-6-10(4-5-13(11)17)22-14(23)9(3)12(7-21-22)16(18,19)20/h4-8H,1-3H3.
What are the key properties of propan-2-yl 2-chloro-5-[5-methyl-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]benzoate?
propan-2-yl 2-chloro-5-[5-methyl-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]benzoate has a molecular weight of 374.75 g/mol, XLogP of 3.78, 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-[5-methyl-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]benzoate is sourced from PubChem (CID 22508481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).