(5-methyl-2-oxooxolan-3-yl) 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate

C18H15F3N2O5 — CID 55423363

IUPAC(5-methyl-2-oxooxolan-3-yl) 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate
SMILESCc1cc(=O)c(C(=O)OC2CC(C)OC2=O)nn1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H15F3N2O5/c1-9-6-13(24)15(17(26)28-14-7-10(2)27-16(14)25)22-23(9)12-5-3-4-11(8-12)18(19,20)21/h3-6,8,10,14H,7H2,1-2H3
InChIKeyHVSGKBTWSJQBRQ-UHFFFAOYSA-N
MW396.32 g/mol
LogP2.42
Rot. Bonds3

About (5-methyl-2-oxooxolan-3-yl) 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate

(5-methyl-2-oxooxolan-3-yl) 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate (PubChem CID 55423363) has the molecular formula C18H15F3N2O5 and a molecular weight of 396.32 g/mol. Its IUPAC name is (5-methyl-2-oxooxolan-3-yl) 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate.

Molecular Properties

Compound Name(5-methyl-2-oxooxolan-3-yl) 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate
PubChem CID55423363
Molecular FormulaC18H15F3N2O5
Molecular Weight396.32 g/mol
Exact Mass396.09
IUPAC Name(5-methyl-2-oxooxolan-3-yl) 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate
SMILESCc1cc(=O)c(C(=O)OC2CC(C)OC2=O)nn1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H15F3N2O5/c1-9-6-13(24)15(17(26)28-14-7-10(2)27-16(14)25)22-23(9)12-5-3-4-11(8-12)18(19,20)21/h3-6,8,10,14H,7H2,1-2H3
InChIKeyHVSGKBTWSJQBRQ-UHFFFAOYSA-N
XLogP2.42
TPSA87.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.32
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (5-methyl-2-oxooxolan-3-yl) 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate?
The IUPAC name of (5-methyl-2-oxooxolan-3-yl) 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate (CID 55423363) is (5-methyl-2-oxooxolan-3-yl) 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate.
What is the SMILES notation for (5-methyl-2-oxooxolan-3-yl) 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate?
The canonical SMILES for (5-methyl-2-oxooxolan-3-yl) 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate is Cc1cc(=O)c(C(=O)OC2CC(C)OC2=O)nn1-c1cccc(C(F)(F)F)c1.
What is the InChIKey of (5-methyl-2-oxooxolan-3-yl) 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate?
The InChIKey is HVSGKBTWSJQBRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N2O5/c1-9-6-13(24)15(17(26)28-14-7-10(2)27-16(14)25)22-23(9)12-5-3-4-11(8-12)18(19,20)21/h3-6,8,10,14H,7H2,1-2H3.
What are the key properties of (5-methyl-2-oxooxolan-3-yl) 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate?
(5-methyl-2-oxooxolan-3-yl) 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate has a molecular weight of 396.32 g/mol, XLogP of 2.42, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-2-oxooxolan-3-yl) 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate is sourced from PubChem (CID 55423363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).