4-[2-[(1,3-dimethylpyrazol-4-yl)amino]ethylsulfonyl]benzonitrile

C14H16N4O2S — CID 102805471

IUPAC4-[2-[(1,3-dimethylpyrazol-4-yl)amino]ethylsulfonyl]benzonitrile
SMILESCc1nn(C)cc1NCCS(=O)(=O)c1ccc(C#N)cc1
InChIInChI=1S/C14H16N4O2S/c1-11-14(10-18(2)17-11)16-7-8-21(19,20)13-5-3-12(9-15)4-6-13/h3-6,10,16H,7-8H2,1-2H3
InChIKeyYDQFJRYGVCIKRL-UHFFFAOYSA-N
MW304.38 g/mol
LogP1.49
Rot. Bonds5

About 4-[2-[(1,3-dimethylpyrazol-4-yl)amino]ethylsulfonyl]benzonitrile

4-[2-[(1,3-dimethylpyrazol-4-yl)amino]ethylsulfonyl]benzonitrile (PubChem CID 102805471) has the molecular formula C14H16N4O2S and a molecular weight of 304.38 g/mol. Its IUPAC name is 4-[2-[(1,3-dimethylpyrazol-4-yl)amino]ethylsulfonyl]benzonitrile.

Molecular Properties

Compound Name4-[2-[(1,3-dimethylpyrazol-4-yl)amino]ethylsulfonyl]benzonitrile
PubChem CID102805471
Molecular FormulaC14H16N4O2S
Molecular Weight304.38 g/mol
Exact Mass304.10
IUPAC Name4-[2-[(1,3-dimethylpyrazol-4-yl)amino]ethylsulfonyl]benzonitrile
SMILESCc1nn(C)cc1NCCS(=O)(=O)c1ccc(C#N)cc1
InChIInChI=1S/C14H16N4O2S/c1-11-14(10-18(2)17-11)16-7-8-21(19,20)13-5-3-12(9-15)4-6-13/h3-6,10,16H,7-8H2,1-2H3
InChIKeyYDQFJRYGVCIKRL-UHFFFAOYSA-N
XLogP1.49
TPSA87.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.38
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(1,3-dimethylpyrazol-4-yl)amino]ethylsulfonyl]benzonitrile?
The IUPAC name of 4-[2-[(1,3-dimethylpyrazol-4-yl)amino]ethylsulfonyl]benzonitrile (CID 102805471) is 4-[2-[(1,3-dimethylpyrazol-4-yl)amino]ethylsulfonyl]benzonitrile.
What is the SMILES notation for 4-[2-[(1,3-dimethylpyrazol-4-yl)amino]ethylsulfonyl]benzonitrile?
The canonical SMILES for 4-[2-[(1,3-dimethylpyrazol-4-yl)amino]ethylsulfonyl]benzonitrile is Cc1nn(C)cc1NCCS(=O)(=O)c1ccc(C#N)cc1.
What is the InChIKey of 4-[2-[(1,3-dimethylpyrazol-4-yl)amino]ethylsulfonyl]benzonitrile?
The InChIKey is YDQFJRYGVCIKRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O2S/c1-11-14(10-18(2)17-11)16-7-8-21(19,20)13-5-3-12(9-15)4-6-13/h3-6,10,16H,7-8H2,1-2H3.
What are the key properties of 4-[2-[(1,3-dimethylpyrazol-4-yl)amino]ethylsulfonyl]benzonitrile?
4-[2-[(1,3-dimethylpyrazol-4-yl)amino]ethylsulfonyl]benzonitrile has a molecular weight of 304.38 g/mol, XLogP of 1.49, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(1,3-dimethylpyrazol-4-yl)amino]ethylsulfonyl]benzonitrile is sourced from PubChem (CID 102805471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).