3-(2,5-dimethylpyrazol-3-yl)sulfanyl-5,6-dimethylpyridazine-4-carbonitrile

C12H13N5S — CID 55071009

IUPAC3-(2,5-dimethylpyrazol-3-yl)sulfanyl-5,6-dimethylpyridazine-4-carbonitrile
SMILESCc1cc(Sc2nnc(C)c(C)c2C#N)n(C)n1
InChIInChI=1S/C12H13N5S/c1-7-5-11(17(4)16-7)18-12-10(6-13)8(2)9(3)14-15-12/h5H,1-4H3
InChIKeyCGIGADWHJNABCW-UHFFFAOYSA-N
MW259.34 g/mol
LogP2.16
Rot. Bonds2

About 3-(2,5-dimethylpyrazol-3-yl)sulfanyl-5,6-dimethylpyridazine-4-carbonitrile

3-(2,5-dimethylpyrazol-3-yl)sulfanyl-5,6-dimethylpyridazine-4-carbonitrile (PubChem CID 55071009) has the molecular formula C12H13N5S and a molecular weight of 259.34 g/mol. Its IUPAC name is 3-(2,5-dimethylpyrazol-3-yl)sulfanyl-5,6-dimethylpyridazine-4-carbonitrile.

Molecular Properties

Compound Name3-(2,5-dimethylpyrazol-3-yl)sulfanyl-5,6-dimethylpyridazine-4-carbonitrile
PubChem CID55071009
Molecular FormulaC12H13N5S
Molecular Weight259.34 g/mol
Exact Mass259.09
IUPAC Name3-(2,5-dimethylpyrazol-3-yl)sulfanyl-5,6-dimethylpyridazine-4-carbonitrile
SMILESCc1cc(Sc2nnc(C)c(C)c2C#N)n(C)n1
InChIInChI=1S/C12H13N5S/c1-7-5-11(17(4)16-7)18-12-10(6-13)8(2)9(3)14-15-12/h5H,1-4H3
InChIKeyCGIGADWHJNABCW-UHFFFAOYSA-N
XLogP2.16
TPSA67.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.34
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dimethylpyrazol-3-yl)sulfanyl-5,6-dimethylpyridazine-4-carbonitrile?
The IUPAC name of 3-(2,5-dimethylpyrazol-3-yl)sulfanyl-5,6-dimethylpyridazine-4-carbonitrile (CID 55071009) is 3-(2,5-dimethylpyrazol-3-yl)sulfanyl-5,6-dimethylpyridazine-4-carbonitrile.
What is the SMILES notation for 3-(2,5-dimethylpyrazol-3-yl)sulfanyl-5,6-dimethylpyridazine-4-carbonitrile?
The canonical SMILES for 3-(2,5-dimethylpyrazol-3-yl)sulfanyl-5,6-dimethylpyridazine-4-carbonitrile is Cc1cc(Sc2nnc(C)c(C)c2C#N)n(C)n1.
What is the InChIKey of 3-(2,5-dimethylpyrazol-3-yl)sulfanyl-5,6-dimethylpyridazine-4-carbonitrile?
The InChIKey is CGIGADWHJNABCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5S/c1-7-5-11(17(4)16-7)18-12-10(6-13)8(2)9(3)14-15-12/h5H,1-4H3.
What are the key properties of 3-(2,5-dimethylpyrazol-3-yl)sulfanyl-5,6-dimethylpyridazine-4-carbonitrile?
3-(2,5-dimethylpyrazol-3-yl)sulfanyl-5,6-dimethylpyridazine-4-carbonitrile has a molecular weight of 259.34 g/mol, XLogP of 2.16, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dimethylpyrazol-3-yl)sulfanyl-5,6-dimethylpyridazine-4-carbonitrile is sourced from PubChem (CID 55071009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).