4-[2-(3,5-dimethylpyrazol-1-yl)-1,3-thiazol-4-yl]benzonitrile

C15H12N4S — CID 804439

IUPAC4-[2-(3,5-dimethylpyrazol-1-yl)-1,3-thiazol-4-yl]benzonitrile
SMILESCc1cc(C)n(-c2nc(-c3ccc(C#N)cc3)cs2)n1
InChIInChI=1S/C15H12N4S/c1-10-7-11(2)19(18-10)15-17-14(9-20-15)13-5-3-12(8-16)4-6-13/h3-7,9H,1-2H3
InChIKeyWALLOFWAAPUDEM-UHFFFAOYSA-N
MW280.36 g/mol
LogP3.48
Rot. Bonds2

About 4-[2-(3,5-dimethylpyrazol-1-yl)-1,3-thiazol-4-yl]benzonitrile

4-[2-(3,5-dimethylpyrazol-1-yl)-1,3-thiazol-4-yl]benzonitrile (PubChem CID 804439) has the molecular formula C15H12N4S and a molecular weight of 280.36 g/mol. Its IUPAC name is 4-[2-(3,5-dimethylpyrazol-1-yl)-1,3-thiazol-4-yl]benzonitrile.

Molecular Properties

Compound Name4-[2-(3,5-dimethylpyrazol-1-yl)-1,3-thiazol-4-yl]benzonitrile
PubChem CID804439
Molecular FormulaC15H12N4S
Molecular Weight280.36 g/mol
Exact Mass280.08
IUPAC Name4-[2-(3,5-dimethylpyrazol-1-yl)-1,3-thiazol-4-yl]benzonitrile
SMILESCc1cc(C)n(-c2nc(-c3ccc(C#N)cc3)cs2)n1
InChIInChI=1S/C15H12N4S/c1-10-7-11(2)19(18-10)15-17-14(9-20-15)13-5-3-12(8-16)4-6-13/h3-7,9H,1-2H3
InChIKeyWALLOFWAAPUDEM-UHFFFAOYSA-N
XLogP3.48
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(3,5-dimethylpyrazol-1-yl)-1,3-thiazol-4-yl]benzonitrile?
The IUPAC name of 4-[2-(3,5-dimethylpyrazol-1-yl)-1,3-thiazol-4-yl]benzonitrile (CID 804439) is 4-[2-(3,5-dimethylpyrazol-1-yl)-1,3-thiazol-4-yl]benzonitrile.
What is the SMILES notation for 4-[2-(3,5-dimethylpyrazol-1-yl)-1,3-thiazol-4-yl]benzonitrile?
The canonical SMILES for 4-[2-(3,5-dimethylpyrazol-1-yl)-1,3-thiazol-4-yl]benzonitrile is Cc1cc(C)n(-c2nc(-c3ccc(C#N)cc3)cs2)n1.
What is the InChIKey of 4-[2-(3,5-dimethylpyrazol-1-yl)-1,3-thiazol-4-yl]benzonitrile?
The InChIKey is WALLOFWAAPUDEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N4S/c1-10-7-11(2)19(18-10)15-17-14(9-20-15)13-5-3-12(8-16)4-6-13/h3-7,9H,1-2H3.
What are the key properties of 4-[2-(3,5-dimethylpyrazol-1-yl)-1,3-thiazol-4-yl]benzonitrile?
4-[2-(3,5-dimethylpyrazol-1-yl)-1,3-thiazol-4-yl]benzonitrile has a molecular weight of 280.36 g/mol, XLogP of 3.48, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3,5-dimethylpyrazol-1-yl)-1,3-thiazol-4-yl]benzonitrile is sourced from PubChem (CID 804439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).