4-[1-[[1-(2-methylsulfonylethyl)pyrazol-3-yl]amino]ethyl]benzonitrile

C15H18N4O2S — CID 71857423

IUPAC4-[1-[[1-(2-methylsulfonylethyl)pyrazol-3-yl]amino]ethyl]benzonitrile
SMILESCC(Nc1ccn(CCS(C)(=O)=O)n1)c1ccc(C#N)cc1
InChIInChI=1S/C15H18N4O2S/c1-12(14-5-3-13(11-16)4-6-14)17-15-7-8-19(18-15)9-10-22(2,20)21/h3-8,12H,9-10H2,1-2H3,(H,17,18)
InChIKeyUYQNWAFWNXJFCA-UHFFFAOYSA-N
MW318.40 g/mol
LogP1.97
Rot. Bonds6

About 4-[1-[[1-(2-methylsulfonylethyl)pyrazol-3-yl]amino]ethyl]benzonitrile

4-[1-[[1-(2-methylsulfonylethyl)pyrazol-3-yl]amino]ethyl]benzonitrile (PubChem CID 71857423) has the molecular formula C15H18N4O2S and a molecular weight of 318.40 g/mol. Its IUPAC name is 4-[1-[[1-(2-methylsulfonylethyl)pyrazol-3-yl]amino]ethyl]benzonitrile.

Molecular Properties

Compound Name4-[1-[[1-(2-methylsulfonylethyl)pyrazol-3-yl]amino]ethyl]benzonitrile
PubChem CID71857423
Molecular FormulaC15H18N4O2S
Molecular Weight318.40 g/mol
Exact Mass318.12
IUPAC Name4-[1-[[1-(2-methylsulfonylethyl)pyrazol-3-yl]amino]ethyl]benzonitrile
SMILESCC(Nc1ccn(CCS(C)(=O)=O)n1)c1ccc(C#N)cc1
InChIInChI=1S/C15H18N4O2S/c1-12(14-5-3-13(11-16)4-6-14)17-15-7-8-19(18-15)9-10-22(2,20)21/h3-8,12H,9-10H2,1-2H3,(H,17,18)
InChIKeyUYQNWAFWNXJFCA-UHFFFAOYSA-N
XLogP1.97
TPSA87.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[[1-(2-methylsulfonylethyl)pyrazol-3-yl]amino]ethyl]benzonitrile?
The IUPAC name of 4-[1-[[1-(2-methylsulfonylethyl)pyrazol-3-yl]amino]ethyl]benzonitrile (CID 71857423) is 4-[1-[[1-(2-methylsulfonylethyl)pyrazol-3-yl]amino]ethyl]benzonitrile.
What is the SMILES notation for 4-[1-[[1-(2-methylsulfonylethyl)pyrazol-3-yl]amino]ethyl]benzonitrile?
The canonical SMILES for 4-[1-[[1-(2-methylsulfonylethyl)pyrazol-3-yl]amino]ethyl]benzonitrile is CC(Nc1ccn(CCS(C)(=O)=O)n1)c1ccc(C#N)cc1.
What is the InChIKey of 4-[1-[[1-(2-methylsulfonylethyl)pyrazol-3-yl]amino]ethyl]benzonitrile?
The InChIKey is UYQNWAFWNXJFCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O2S/c1-12(14-5-3-13(11-16)4-6-14)17-15-7-8-19(18-15)9-10-22(2,20)21/h3-8,12H,9-10H2,1-2H3,(H,17,18).
What are the key properties of 4-[1-[[1-(2-methylsulfonylethyl)pyrazol-3-yl]amino]ethyl]benzonitrile?
4-[1-[[1-(2-methylsulfonylethyl)pyrazol-3-yl]amino]ethyl]benzonitrile has a molecular weight of 318.40 g/mol, XLogP of 1.97, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[[1-(2-methylsulfonylethyl)pyrazol-3-yl]amino]ethyl]benzonitrile is sourced from PubChem (CID 71857423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).