5,6-dimethyl-3-oxo-2-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]pyridazine-4-carbonitrile

C16H12F3N3O2 — CID 35300541

IUPAC5,6-dimethyl-3-oxo-2-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]pyridazine-4-carbonitrile
SMILESCc1nn(CC(=O)c2cccc(C(F)(F)F)c2)c(=O)c(C#N)c1C
InChIInChI=1S/C16H12F3N3O2/c1-9-10(2)21-22(15(24)13(9)7-20)8-14(23)11-4-3-5-12(6-11)16(17,18)19/h3-6H,8H2,1-2H3
InChIKeyLFSYMGPNIPKFNW-UHFFFAOYSA-N
MW335.29 g/mol
LogP2.63
Rot. Bonds3

About 5,6-dimethyl-3-oxo-2-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]pyridazine-4-carbonitrile

5,6-dimethyl-3-oxo-2-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]pyridazine-4-carbonitrile (PubChem CID 35300541) has the molecular formula C16H12F3N3O2 and a molecular weight of 335.29 g/mol. Its IUPAC name is 5,6-dimethyl-3-oxo-2-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]pyridazine-4-carbonitrile.

Molecular Properties

Compound Name5,6-dimethyl-3-oxo-2-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]pyridazine-4-carbonitrile
PubChem CID35300541
Molecular FormulaC16H12F3N3O2
Molecular Weight335.29 g/mol
Exact Mass335.09
IUPAC Name5,6-dimethyl-3-oxo-2-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]pyridazine-4-carbonitrile
SMILESCc1nn(CC(=O)c2cccc(C(F)(F)F)c2)c(=O)c(C#N)c1C
InChIInChI=1S/C16H12F3N3O2/c1-9-10(2)21-22(15(24)13(9)7-20)8-14(23)11-4-3-5-12(6-11)16(17,18)19/h3-6H,8H2,1-2H3
InChIKeyLFSYMGPNIPKFNW-UHFFFAOYSA-N
XLogP2.63
TPSA75.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.29
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5,6-dimethyl-3-oxo-2-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]pyridazine-4-carbonitrile?
The IUPAC name of 5,6-dimethyl-3-oxo-2-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]pyridazine-4-carbonitrile (CID 35300541) is 5,6-dimethyl-3-oxo-2-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]pyridazine-4-carbonitrile.
What is the SMILES notation for 5,6-dimethyl-3-oxo-2-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]pyridazine-4-carbonitrile?
The canonical SMILES for 5,6-dimethyl-3-oxo-2-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]pyridazine-4-carbonitrile is Cc1nn(CC(=O)c2cccc(C(F)(F)F)c2)c(=O)c(C#N)c1C.
What is the InChIKey of 5,6-dimethyl-3-oxo-2-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]pyridazine-4-carbonitrile?
The InChIKey is LFSYMGPNIPKFNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3N3O2/c1-9-10(2)21-22(15(24)13(9)7-20)8-14(23)11-4-3-5-12(6-11)16(17,18)19/h3-6H,8H2,1-2H3.
What are the key properties of 5,6-dimethyl-3-oxo-2-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]pyridazine-4-carbonitrile?
5,6-dimethyl-3-oxo-2-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]pyridazine-4-carbonitrile has a molecular weight of 335.29 g/mol, XLogP of 2.63, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-3-oxo-2-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]pyridazine-4-carbonitrile is sourced from PubChem (CID 35300541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).