1,3-dimethyl-5-(2-methylsulfonylethylamino)pyrazole-4-carbonitrile

C9H14N4O2S — CID 63758017

IUPAC1,3-dimethyl-5-(2-methylsulfonylethylamino)pyrazole-4-carbonitrile
SMILESCc1nn(C)c(NCCS(C)(=O)=O)c1C#N
InChIInChI=1S/C9H14N4O2S/c1-7-8(6-10)9(13(2)12-7)11-4-5-16(3,14)15/h11H,4-5H2,1-3H3
InChIKeyKTDVLLHUBOCOIX-UHFFFAOYSA-N
MW242.30 g/mol
LogP0.06
Rot. Bonds4

About 1,3-dimethyl-5-(2-methylsulfonylethylamino)pyrazole-4-carbonitrile

1,3-dimethyl-5-(2-methylsulfonylethylamino)pyrazole-4-carbonitrile (PubChem CID 63758017) has the molecular formula C9H14N4O2S and a molecular weight of 242.30 g/mol. Its IUPAC name is 1,3-dimethyl-5-(2-methylsulfonylethylamino)pyrazole-4-carbonitrile.

Molecular Properties

Compound Name1,3-dimethyl-5-(2-methylsulfonylethylamino)pyrazole-4-carbonitrile
PubChem CID63758017
Molecular FormulaC9H14N4O2S
Molecular Weight242.30 g/mol
Exact Mass242.08
IUPAC Name1,3-dimethyl-5-(2-methylsulfonylethylamino)pyrazole-4-carbonitrile
SMILESCc1nn(C)c(NCCS(C)(=O)=O)c1C#N
InChIInChI=1S/C9H14N4O2S/c1-7-8(6-10)9(13(2)12-7)11-4-5-16(3,14)15/h11H,4-5H2,1-3H3
InChIKeyKTDVLLHUBOCOIX-UHFFFAOYSA-N
XLogP0.06
TPSA87.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.30
LogP ≤ 50.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-5-(2-methylsulfonylethylamino)pyrazole-4-carbonitrile?
The IUPAC name of 1,3-dimethyl-5-(2-methylsulfonylethylamino)pyrazole-4-carbonitrile (CID 63758017) is 1,3-dimethyl-5-(2-methylsulfonylethylamino)pyrazole-4-carbonitrile.
What is the SMILES notation for 1,3-dimethyl-5-(2-methylsulfonylethylamino)pyrazole-4-carbonitrile?
The canonical SMILES for 1,3-dimethyl-5-(2-methylsulfonylethylamino)pyrazole-4-carbonitrile is Cc1nn(C)c(NCCS(C)(=O)=O)c1C#N.
What is the InChIKey of 1,3-dimethyl-5-(2-methylsulfonylethylamino)pyrazole-4-carbonitrile?
The InChIKey is KTDVLLHUBOCOIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O2S/c1-7-8(6-10)9(13(2)12-7)11-4-5-16(3,14)15/h11H,4-5H2,1-3H3.
What are the key properties of 1,3-dimethyl-5-(2-methylsulfonylethylamino)pyrazole-4-carbonitrile?
1,3-dimethyl-5-(2-methylsulfonylethylamino)pyrazole-4-carbonitrile has a molecular weight of 242.30 g/mol, XLogP of 0.06, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-(2-methylsulfonylethylamino)pyrazole-4-carbonitrile is sourced from PubChem (CID 63758017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).