4-[2-(5-pyridin-4-ylpyrazol-1-yl)ethylsulfonyl]benzonitrile

C17H14N4O2S — CID 84590158

IUPAC4-[2-(5-pyridin-4-ylpyrazol-1-yl)ethylsulfonyl]benzonitrile
SMILESN#Cc1ccc(S(=O)(=O)CCn2nccc2-c2ccncc2)cc1
InChIInChI=1S/C17H14N4O2S/c18-13-14-1-3-16(4-2-14)24(22,23)12-11-21-17(7-10-20-21)15-5-8-19-9-6-15/h1-10H,11-12H2
InChIKeyAYFQZZKIAYKMAC-UHFFFAOYSA-N
MW338.39 g/mol
LogP2.29
Rot. Bonds5

About 4-[2-(5-pyridin-4-ylpyrazol-1-yl)ethylsulfonyl]benzonitrile

4-[2-(5-pyridin-4-ylpyrazol-1-yl)ethylsulfonyl]benzonitrile (PubChem CID 84590158) has the molecular formula C17H14N4O2S and a molecular weight of 338.39 g/mol. Its IUPAC name is 4-[2-(5-pyridin-4-ylpyrazol-1-yl)ethylsulfonyl]benzonitrile.

Molecular Properties

Compound Name4-[2-(5-pyridin-4-ylpyrazol-1-yl)ethylsulfonyl]benzonitrile
PubChem CID84590158
Molecular FormulaC17H14N4O2S
Molecular Weight338.39 g/mol
Exact Mass338.08
IUPAC Name4-[2-(5-pyridin-4-ylpyrazol-1-yl)ethylsulfonyl]benzonitrile
SMILESN#Cc1ccc(S(=O)(=O)CCn2nccc2-c2ccncc2)cc1
InChIInChI=1S/C17H14N4O2S/c18-13-14-1-3-16(4-2-14)24(22,23)12-11-21-17(7-10-20-21)15-5-8-19-9-6-15/h1-10H,11-12H2
InChIKeyAYFQZZKIAYKMAC-UHFFFAOYSA-N
XLogP2.29
TPSA88.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.39
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(5-pyridin-4-ylpyrazol-1-yl)ethylsulfonyl]benzonitrile?
The IUPAC name of 4-[2-(5-pyridin-4-ylpyrazol-1-yl)ethylsulfonyl]benzonitrile (CID 84590158) is 4-[2-(5-pyridin-4-ylpyrazol-1-yl)ethylsulfonyl]benzonitrile.
What is the SMILES notation for 4-[2-(5-pyridin-4-ylpyrazol-1-yl)ethylsulfonyl]benzonitrile?
The canonical SMILES for 4-[2-(5-pyridin-4-ylpyrazol-1-yl)ethylsulfonyl]benzonitrile is N#Cc1ccc(S(=O)(=O)CCn2nccc2-c2ccncc2)cc1.
What is the InChIKey of 4-[2-(5-pyridin-4-ylpyrazol-1-yl)ethylsulfonyl]benzonitrile?
The InChIKey is AYFQZZKIAYKMAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O2S/c18-13-14-1-3-16(4-2-14)24(22,23)12-11-21-17(7-10-20-21)15-5-8-19-9-6-15/h1-10H,11-12H2.
What are the key properties of 4-[2-(5-pyridin-4-ylpyrazol-1-yl)ethylsulfonyl]benzonitrile?
4-[2-(5-pyridin-4-ylpyrazol-1-yl)ethylsulfonyl]benzonitrile has a molecular weight of 338.39 g/mol, XLogP of 2.29, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(5-pyridin-4-ylpyrazol-1-yl)ethylsulfonyl]benzonitrile is sourced from PubChem (CID 84590158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).