6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate

C13H8F3N2O3- — CID 7129477

IUPAC6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate
SMILESCc1cc(=O)c(C(=O)[O-])nn1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H9F3N2O3/c1-7-5-10(19)11(12(20)21)17-18(7)9-4-2-3-8(6-9)13(14,15)16/h2-6H,1H3,(H,20,21)/p-1
InChIKeyXINSQSOKQMDVOU-UHFFFAOYSA-M
MW297.21 g/mol
LogP0.92
Rot. Bonds2

About 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate

6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate (PubChem CID 7129477) has the molecular formula C13H8F3N2O3- and a molecular weight of 297.21 g/mol. Its IUPAC name is 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate.

Molecular Properties

Compound Name6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate
PubChem CID7129477
Molecular FormulaC13H8F3N2O3-
Molecular Weight297.21 g/mol
Exact Mass297.05
IUPAC Name6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate
SMILESCc1cc(=O)c(C(=O)[O-])nn1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H9F3N2O3/c1-7-5-10(19)11(12(20)21)17-18(7)9-4-2-3-8(6-9)13(14,15)16/h2-6H,1H3,(H,20,21)/p-1
InChIKeyXINSQSOKQMDVOU-UHFFFAOYSA-M
XLogP0.92
TPSA75.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.21
LogP ≤ 50.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate?
The IUPAC name of 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate (CID 7129477) is 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate.
What is the SMILES notation for 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate?
The canonical SMILES for 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate is Cc1cc(=O)c(C(=O)[O-])nn1-c1cccc(C(F)(F)F)c1.
What is the InChIKey of 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate?
The InChIKey is XINSQSOKQMDVOU-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H9F3N2O3/c1-7-5-10(19)11(12(20)21)17-18(7)9-4-2-3-8(6-9)13(14,15)16/h2-6H,1H3,(H,20,21)/p-1.
What are the key properties of 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate?
6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate has a molecular weight of 297.21 g/mol, XLogP of 0.92, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate is sourced from PubChem (CID 7129477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).