3-(4-acetylpiperazin-1-yl)-5,6-dimethylpyridazine-4-carbonitrile

C13H17N5O — CID 31535262

IUPAC3-(4-acetylpiperazin-1-yl)-5,6-dimethylpyridazine-4-carbonitrile
SMILESCC(=O)N1CCN(c2nnc(C)c(C)c2C#N)CC1
InChIInChI=1S/C13H17N5O/c1-9-10(2)15-16-13(12(9)8-14)18-6-4-17(5-7-18)11(3)19/h4-7H2,1-3H3
InChIKeySJMRRTFNHNAVPJ-UHFFFAOYSA-N
MW259.31 g/mol
LogP0.63
Rot. Bonds1

About 3-(4-acetylpiperazin-1-yl)-5,6-dimethylpyridazine-4-carbonitrile

3-(4-acetylpiperazin-1-yl)-5,6-dimethylpyridazine-4-carbonitrile (PubChem CID 31535262) has the molecular formula C13H17N5O and a molecular weight of 259.31 g/mol. Its IUPAC name is 3-(4-acetylpiperazin-1-yl)-5,6-dimethylpyridazine-4-carbonitrile.

Molecular Properties

Compound Name3-(4-acetylpiperazin-1-yl)-5,6-dimethylpyridazine-4-carbonitrile
PubChem CID31535262
Molecular FormulaC13H17N5O
Molecular Weight259.31 g/mol
Exact Mass259.14
IUPAC Name3-(4-acetylpiperazin-1-yl)-5,6-dimethylpyridazine-4-carbonitrile
SMILESCC(=O)N1CCN(c2nnc(C)c(C)c2C#N)CC1
InChIInChI=1S/C13H17N5O/c1-9-10(2)15-16-13(12(9)8-14)18-6-4-17(5-7-18)11(3)19/h4-7H2,1-3H3
InChIKeySJMRRTFNHNAVPJ-UHFFFAOYSA-N
XLogP0.63
TPSA73.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 50.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-acetylpiperazin-1-yl)-5,6-dimethylpyridazine-4-carbonitrile?
The IUPAC name of 3-(4-acetylpiperazin-1-yl)-5,6-dimethylpyridazine-4-carbonitrile (CID 31535262) is 3-(4-acetylpiperazin-1-yl)-5,6-dimethylpyridazine-4-carbonitrile.
What is the SMILES notation for 3-(4-acetylpiperazin-1-yl)-5,6-dimethylpyridazine-4-carbonitrile?
The canonical SMILES for 3-(4-acetylpiperazin-1-yl)-5,6-dimethylpyridazine-4-carbonitrile is CC(=O)N1CCN(c2nnc(C)c(C)c2C#N)CC1.
What is the InChIKey of 3-(4-acetylpiperazin-1-yl)-5,6-dimethylpyridazine-4-carbonitrile?
The InChIKey is SJMRRTFNHNAVPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O/c1-9-10(2)15-16-13(12(9)8-14)18-6-4-17(5-7-18)11(3)19/h4-7H2,1-3H3.
What are the key properties of 3-(4-acetylpiperazin-1-yl)-5,6-dimethylpyridazine-4-carbonitrile?
3-(4-acetylpiperazin-1-yl)-5,6-dimethylpyridazine-4-carbonitrile has a molecular weight of 259.31 g/mol, XLogP of 0.63, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-acetylpiperazin-1-yl)-5,6-dimethylpyridazine-4-carbonitrile is sourced from PubChem (CID 31535262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).