5,6-dimethyl-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyridazine-4-carbonitrile

C13H16F3N5 — CID 56811486

IUPAC5,6-dimethyl-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyridazine-4-carbonitrile
SMILESCc1nnc(N2CCN(CC(F)(F)F)CC2)c(C#N)c1C
InChIInChI=1S/C13H16F3N5/c1-9-10(2)18-19-12(11(9)7-17)21-5-3-20(4-6-21)8-13(14,15)16/h3-6,8H2,1-2H3
InChIKeyCMNJXCIURILVGG-UHFFFAOYSA-N
MW299.30 g/mol
LogP1.65
Rot. Bonds2

About 5,6-dimethyl-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyridazine-4-carbonitrile

5,6-dimethyl-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyridazine-4-carbonitrile (PubChem CID 56811486) has the molecular formula C13H16F3N5 and a molecular weight of 299.30 g/mol. Its IUPAC name is 5,6-dimethyl-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyridazine-4-carbonitrile.

Molecular Properties

Compound Name5,6-dimethyl-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyridazine-4-carbonitrile
PubChem CID56811486
Molecular FormulaC13H16F3N5
Molecular Weight299.30 g/mol
Exact Mass299.14
IUPAC Name5,6-dimethyl-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyridazine-4-carbonitrile
SMILESCc1nnc(N2CCN(CC(F)(F)F)CC2)c(C#N)c1C
InChIInChI=1S/C13H16F3N5/c1-9-10(2)18-19-12(11(9)7-17)21-5-3-20(4-6-21)8-13(14,15)16/h3-6,8H2,1-2H3
InChIKeyCMNJXCIURILVGG-UHFFFAOYSA-N
XLogP1.65
TPSA56.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.30
LogP ≤ 51.65
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-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyridazine-4-carbonitrile?
The IUPAC name of 5,6-dimethyl-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyridazine-4-carbonitrile (CID 56811486) is 5,6-dimethyl-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyridazine-4-carbonitrile.
What is the SMILES notation for 5,6-dimethyl-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyridazine-4-carbonitrile?
The canonical SMILES for 5,6-dimethyl-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyridazine-4-carbonitrile is Cc1nnc(N2CCN(CC(F)(F)F)CC2)c(C#N)c1C.
What is the InChIKey of 5,6-dimethyl-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyridazine-4-carbonitrile?
The InChIKey is CMNJXCIURILVGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N5/c1-9-10(2)18-19-12(11(9)7-17)21-5-3-20(4-6-21)8-13(14,15)16/h3-6,8H2,1-2H3.
What are the key properties of 5,6-dimethyl-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyridazine-4-carbonitrile?
5,6-dimethyl-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyridazine-4-carbonitrile has a molecular weight of 299.30 g/mol, XLogP of 1.65, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyridazine-4-carbonitrile is sourced from PubChem (CID 56811486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).