5-amino-3-methyl-1-(4-methylphenyl)sulfonylpyrazole-4-carbonitrile

C12H12N4O2S — CID 851001

IUPAC5-amino-3-methyl-1-(4-methylphenyl)sulfonylpyrazole-4-carbonitrile
SMILESCc1ccc(S(=O)(=O)n2nc(C)c(C#N)c2N)cc1
InChIInChI=1S/C12H12N4O2S/c1-8-3-5-10(6-4-8)19(17,18)16-12(14)11(7-13)9(2)15-16/h3-6H,14H2,1-2H3
InChIKeyPKKRGGGJPCYCGB-UHFFFAOYSA-N
MW276.32 g/mol
LogP1.19
Rot. Bonds2

About 5-amino-3-methyl-1-(4-methylphenyl)sulfonylpyrazole-4-carbonitrile

5-amino-3-methyl-1-(4-methylphenyl)sulfonylpyrazole-4-carbonitrile (PubChem CID 851001) has the molecular formula C12H12N4O2S and a molecular weight of 276.32 g/mol. Its IUPAC name is 5-amino-3-methyl-1-(4-methylphenyl)sulfonylpyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-amino-3-methyl-1-(4-methylphenyl)sulfonylpyrazole-4-carbonitrile
PubChem CID851001
Molecular FormulaC12H12N4O2S
Molecular Weight276.32 g/mol
Exact Mass276.07
IUPAC Name5-amino-3-methyl-1-(4-methylphenyl)sulfonylpyrazole-4-carbonitrile
SMILESCc1ccc(S(=O)(=O)n2nc(C)c(C#N)c2N)cc1
InChIInChI=1S/C12H12N4O2S/c1-8-3-5-10(6-4-8)19(17,18)16-12(14)11(7-13)9(2)15-16/h3-6H,14H2,1-2H3
InChIKeyPKKRGGGJPCYCGB-UHFFFAOYSA-N
XLogP1.19
TPSA101.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.32
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-amino-3-methyl-1-(4-methylphenyl)sulfonylpyrazole-4-carbonitrile?
The IUPAC name of 5-amino-3-methyl-1-(4-methylphenyl)sulfonylpyrazole-4-carbonitrile (CID 851001) is 5-amino-3-methyl-1-(4-methylphenyl)sulfonylpyrazole-4-carbonitrile.
What is the SMILES notation for 5-amino-3-methyl-1-(4-methylphenyl)sulfonylpyrazole-4-carbonitrile?
The canonical SMILES for 5-amino-3-methyl-1-(4-methylphenyl)sulfonylpyrazole-4-carbonitrile is Cc1ccc(S(=O)(=O)n2nc(C)c(C#N)c2N)cc1.
What is the InChIKey of 5-amino-3-methyl-1-(4-methylphenyl)sulfonylpyrazole-4-carbonitrile?
The InChIKey is PKKRGGGJPCYCGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O2S/c1-8-3-5-10(6-4-8)19(17,18)16-12(14)11(7-13)9(2)15-16/h3-6H,14H2,1-2H3.
What are the key properties of 5-amino-3-methyl-1-(4-methylphenyl)sulfonylpyrazole-4-carbonitrile?
5-amino-3-methyl-1-(4-methylphenyl)sulfonylpyrazole-4-carbonitrile has a molecular weight of 276.32 g/mol, XLogP of 1.19, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-methyl-1-(4-methylphenyl)sulfonylpyrazole-4-carbonitrile is sourced from PubChem (CID 851001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).