5-(benzotriazol-1-yl)-1,3-dimethylpyrazole-4-carbonitrile

C12H10N6 — CID 63752853

IUPAC5-(benzotriazol-1-yl)-1,3-dimethylpyrazole-4-carbonitrile
SMILESCc1nn(C)c(-n2nnc3ccccc32)c1C#N
InChIInChI=1S/C12H10N6/c1-8-9(7-13)12(17(2)15-8)18-11-6-4-3-5-10(11)14-16-18/h3-6H,1-2H3
InChIKeyYSEGRKZBGYSQJJ-UHFFFAOYSA-N
MW238.25 g/mol
LogP1.33
Rot. Bonds1

About 5-(benzotriazol-1-yl)-1,3-dimethylpyrazole-4-carbonitrile

5-(benzotriazol-1-yl)-1,3-dimethylpyrazole-4-carbonitrile (PubChem CID 63752853) has the molecular formula C12H10N6 and a molecular weight of 238.25 g/mol. Its IUPAC name is 5-(benzotriazol-1-yl)-1,3-dimethylpyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-(benzotriazol-1-yl)-1,3-dimethylpyrazole-4-carbonitrile
PubChem CID63752853
Molecular FormulaC12H10N6
Molecular Weight238.25 g/mol
Exact Mass238.10
IUPAC Name5-(benzotriazol-1-yl)-1,3-dimethylpyrazole-4-carbonitrile
SMILESCc1nn(C)c(-n2nnc3ccccc32)c1C#N
InChIInChI=1S/C12H10N6/c1-8-9(7-13)12(17(2)15-8)18-11-6-4-3-5-10(11)14-16-18/h3-6H,1-2H3
InChIKeyYSEGRKZBGYSQJJ-UHFFFAOYSA-N
XLogP1.33
TPSA72.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.25
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-(benzotriazol-1-yl)-1,3-dimethylpyrazole-4-carboximidamide
CID 63751375
copper;tetrakis(1-methylbenzotriazole);hydrate
CID 5259674
CID 68739763
CID 68739763
1-(benzotriazol-1-yl)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 19259127
2-amino-5-(benzotriazol-1-yl)benzonitrile
CID 113324056
5-(2,3-dihydroindol-1-yl)-1,3-dimethylpyrazole-4-carbonitrile
CID 63751129
4-(benzotriazol-1-yl)quinoline-3-carbonitrile
CID 43669171
3-(benzotriazol-1-yl)-5-bromobenzonitrile
CID 102817617
5-(3-bromopyrazol-1-yl)-1,3-dimethylpyrazole-4-carbonitrile
CID 131165438
1-(4-cyano-1,3-dimethylpyrazol-5-yl)-3,5-dimethylpyrazole-4-carboxylic acid
CID 63756664
benzotriazole-1-carbonitrile
CID 854385
5-[benzyl(methyl)amino]-1,3-dimethylpyrazole-4-carbonitrile
CID 63751974

Frequently Asked Questions

What is the IUPAC name of 5-(benzotriazol-1-yl)-1,3-dimethylpyrazole-4-carbonitrile?
The IUPAC name of 5-(benzotriazol-1-yl)-1,3-dimethylpyrazole-4-carbonitrile (CID 63752853) is 5-(benzotriazol-1-yl)-1,3-dimethylpyrazole-4-carbonitrile.
What is the SMILES notation for 5-(benzotriazol-1-yl)-1,3-dimethylpyrazole-4-carbonitrile?
The canonical SMILES for 5-(benzotriazol-1-yl)-1,3-dimethylpyrazole-4-carbonitrile is Cc1nn(C)c(-n2nnc3ccccc32)c1C#N.
What is the InChIKey of 5-(benzotriazol-1-yl)-1,3-dimethylpyrazole-4-carbonitrile?
The InChIKey is YSEGRKZBGYSQJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N6/c1-8-9(7-13)12(17(2)15-8)18-11-6-4-3-5-10(11)14-16-18/h3-6H,1-2H3.
What are the key properties of 5-(benzotriazol-1-yl)-1,3-dimethylpyrazole-4-carbonitrile?
5-(benzotriazol-1-yl)-1,3-dimethylpyrazole-4-carbonitrile has a molecular weight of 238.25 g/mol, XLogP of 1.33, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(benzotriazol-1-yl)-1,3-dimethylpyrazole-4-carbonitrile is sourced from PubChem (CID 63752853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).