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

C13H9F3N2O3 — CID 1481306

IUPACmethyl 4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate
SMILESCOC(=O)c1nn(-c2cccc(C(F)(F)F)c2)ccc1=O
InChIInChI=1S/C13H9F3N2O3/c1-21-12(20)11-10(19)5-6-18(17-11)9-4-2-3-8(7-9)13(14,15)16/h2-7H,1H3
InChIKeyJALFIXNOXKTDJX-UHFFFAOYSA-N
MW298.22 g/mol
LogP2.04
Rot. Bonds2

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

methyl 4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate (PubChem CID 1481306) has the molecular formula C13H9F3N2O3 and a molecular weight of 298.22 g/mol. Its IUPAC name is methyl 4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate
PubChem CID1481306
Molecular FormulaC13H9F3N2O3
Molecular Weight298.22 g/mol
Exact Mass298.06
IUPAC Namemethyl 4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate
SMILESCOC(=O)c1nn(-c2cccc(C(F)(F)F)c2)ccc1=O
InChIInChI=1S/C13H9F3N2O3/c1-21-12(20)11-10(19)5-6-18(17-11)9-4-2-3-8(7-9)13(14,15)16/h2-7H,1H3
InChIKeyJALFIXNOXKTDJX-UHFFFAOYSA-N
XLogP2.04
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.22
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate?
The IUPAC name of methyl 4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate (CID 1481306) is methyl 4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate.
What is the SMILES notation for methyl 4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate?
The canonical SMILES for methyl 4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate is COC(=O)c1nn(-c2cccc(C(F)(F)F)c2)ccc1=O.
What is the InChIKey of methyl 4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate?
The InChIKey is JALFIXNOXKTDJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F3N2O3/c1-21-12(20)11-10(19)5-6-18(17-11)9-4-2-3-8(7-9)13(14,15)16/h2-7H,1H3.
What are the key properties of methyl 4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate?
methyl 4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate has a molecular weight of 298.22 g/mol, XLogP of 2.04, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate is sourced from PubChem (CID 1481306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).