3-[4-(2,2-difluoroethyl)piperazin-1-yl]-5,6-dimethylpyridazine-4-carbonitrile

C13H17F2N5 — CID 48933872

IUPAC3-[4-(2,2-difluoroethyl)piperazin-1-yl]-5,6-dimethylpyridazine-4-carbonitrile
SMILESCc1nnc(N2CCN(CC(F)F)CC2)c(C#N)c1C
InChIInChI=1S/C13H17F2N5/c1-9-10(2)17-18-13(11(9)7-16)20-5-3-19(4-6-20)8-12(14)15/h12H,3-6,8H2,1-2H3
InChIKeyCMCRLKSTCWYDCJ-UHFFFAOYSA-N
MW281.31 g/mol
LogP1.35
Rot. Bonds3

About 3-[4-(2,2-difluoroethyl)piperazin-1-yl]-5,6-dimethylpyridazine-4-carbonitrile

3-[4-(2,2-difluoroethyl)piperazin-1-yl]-5,6-dimethylpyridazine-4-carbonitrile (PubChem CID 48933872) has the molecular formula C13H17F2N5 and a molecular weight of 281.31 g/mol. Its IUPAC name is 3-[4-(2,2-difluoroethyl)piperazin-1-yl]-5,6-dimethylpyridazine-4-carbonitrile.

Molecular Properties

Compound Name3-[4-(2,2-difluoroethyl)piperazin-1-yl]-5,6-dimethylpyridazine-4-carbonitrile
PubChem CID48933872
Molecular FormulaC13H17F2N5
Molecular Weight281.31 g/mol
Exact Mass281.15
IUPAC Name3-[4-(2,2-difluoroethyl)piperazin-1-yl]-5,6-dimethylpyridazine-4-carbonitrile
SMILESCc1nnc(N2CCN(CC(F)F)CC2)c(C#N)c1C
InChIInChI=1S/C13H17F2N5/c1-9-10(2)17-18-13(11(9)7-16)20-5-3-19(4-6-20)8-12(14)15/h12H,3-6,8H2,1-2H3
InChIKeyCMCRLKSTCWYDCJ-UHFFFAOYSA-N
XLogP1.35
TPSA56.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,2-difluoroethyl)piperazin-1-yl]-5,6-dimethylpyridazine-4-carbonitrile?
The IUPAC name of 3-[4-(2,2-difluoroethyl)piperazin-1-yl]-5,6-dimethylpyridazine-4-carbonitrile (CID 48933872) is 3-[4-(2,2-difluoroethyl)piperazin-1-yl]-5,6-dimethylpyridazine-4-carbonitrile.
What is the SMILES notation for 3-[4-(2,2-difluoroethyl)piperazin-1-yl]-5,6-dimethylpyridazine-4-carbonitrile?
The canonical SMILES for 3-[4-(2,2-difluoroethyl)piperazin-1-yl]-5,6-dimethylpyridazine-4-carbonitrile is Cc1nnc(N2CCN(CC(F)F)CC2)c(C#N)c1C.
What is the InChIKey of 3-[4-(2,2-difluoroethyl)piperazin-1-yl]-5,6-dimethylpyridazine-4-carbonitrile?
The InChIKey is CMCRLKSTCWYDCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2N5/c1-9-10(2)17-18-13(11(9)7-16)20-5-3-19(4-6-20)8-12(14)15/h12H,3-6,8H2,1-2H3.
What are the key properties of 3-[4-(2,2-difluoroethyl)piperazin-1-yl]-5,6-dimethylpyridazine-4-carbonitrile?
3-[4-(2,2-difluoroethyl)piperazin-1-yl]-5,6-dimethylpyridazine-4-carbonitrile has a molecular weight of 281.31 g/mol, XLogP of 1.35, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,2-difluoroethyl)piperazin-1-yl]-5,6-dimethylpyridazine-4-carbonitrile is sourced from PubChem (CID 48933872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).