2-[2-[1-(4-methylsulfonylphenyl)pyrazol-4-yl]ethynyl]pyridine

C17H13N3O2S — CID 130205700

IUPAC2-[2-[1-(4-methylsulfonylphenyl)pyrazol-4-yl]ethynyl]pyridine
SMILESCS(=O)(=O)c1ccc(-n2cc(C#Cc3ccccn3)cn2)cc1
InChIInChI=1S/C17H13N3O2S/c1-23(21,22)17-9-7-16(8-10-17)20-13-14(12-19-20)5-6-15-4-2-3-11-18-15/h2-4,7-13H,1H3
InChIKeyBJLGKWAZCPNLNQ-UHFFFAOYSA-N
MW323.38 g/mol
LogP2.07
Rot. Bonds2

About 2-[2-[1-(4-methylsulfonylphenyl)pyrazol-4-yl]ethynyl]pyridine

2-[2-[1-(4-methylsulfonylphenyl)pyrazol-4-yl]ethynyl]pyridine (PubChem CID 130205700) has the molecular formula C17H13N3O2S and a molecular weight of 323.38 g/mol. Its IUPAC name is 2-[2-[1-(4-methylsulfonylphenyl)pyrazol-4-yl]ethynyl]pyridine.

Molecular Properties

Compound Name2-[2-[1-(4-methylsulfonylphenyl)pyrazol-4-yl]ethynyl]pyridine
PubChem CID130205700
Molecular FormulaC17H13N3O2S
Molecular Weight323.38 g/mol
Exact Mass323.07
IUPAC Name2-[2-[1-(4-methylsulfonylphenyl)pyrazol-4-yl]ethynyl]pyridine
SMILESCS(=O)(=O)c1ccc(-n2cc(C#Cc3ccccn3)cn2)cc1
InChIInChI=1S/C17H13N3O2S/c1-23(21,22)17-9-7-16(8-10-17)20-13-14(12-19-20)5-6-15-4-2-3-11-18-15/h2-4,7-13H,1H3
InChIKeyBJLGKWAZCPNLNQ-UHFFFAOYSA-N
XLogP2.07
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.38
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-[1-(4-methylsulfonylphenyl)pyrazol-4-yl]pyrimidine
CID 4244141
3-(1-phenylpyrazol-4-yl)prop-2-ynal
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4-(azidomethyl)-1-(4-methylsulfonylphenyl)pyrazole
CID 59406424
2-[1-(4-methylsulfonylphenyl)pyrrol-2-yl]pyridine
CID 21221511
2-[2-(4-iodophenyl)ethynyl]pyridine
CID 125483767
2-[[4-(2-pyridin-2-ylethynyl)phenyl]sulfonylamino]acetic acid
CID 67588629
(1S)-1-[4-(4-methylsulfonylpyrazol-1-yl)phenyl]ethanol
CID 165472374
[5-(4-methylsulfonylpyrazol-1-yl)-2-pyridinyl]methanamine
CID 165472913
3-pyridin-2-ylprop-2-ynyl methanesulfonate
CID 87880685
4-iodo-1-(4-propan-2-ylsulfonylphenyl)pyrazole
CID 164888570
[3-(4-methylsulfonylpyrazol-1-yl)-2-pyridinyl]methanamine
CID 165480871
N'-hydroxy-4-(4-methylsulfonylpyrazol-1-yl)pyridine-2-carboximidamide
CID 165481074

Frequently Asked Questions

What is the IUPAC name of 2-[2-[1-(4-methylsulfonylphenyl)pyrazol-4-yl]ethynyl]pyridine?
The IUPAC name of 2-[2-[1-(4-methylsulfonylphenyl)pyrazol-4-yl]ethynyl]pyridine (CID 130205700) is 2-[2-[1-(4-methylsulfonylphenyl)pyrazol-4-yl]ethynyl]pyridine.
What is the SMILES notation for 2-[2-[1-(4-methylsulfonylphenyl)pyrazol-4-yl]ethynyl]pyridine?
The canonical SMILES for 2-[2-[1-(4-methylsulfonylphenyl)pyrazol-4-yl]ethynyl]pyridine is CS(=O)(=O)c1ccc(-n2cc(C#Cc3ccccn3)cn2)cc1.
What is the InChIKey of 2-[2-[1-(4-methylsulfonylphenyl)pyrazol-4-yl]ethynyl]pyridine?
The InChIKey is BJLGKWAZCPNLNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O2S/c1-23(21,22)17-9-7-16(8-10-17)20-13-14(12-19-20)5-6-15-4-2-3-11-18-15/h2-4,7-13H,1H3.
What are the key properties of 2-[2-[1-(4-methylsulfonylphenyl)pyrazol-4-yl]ethynyl]pyridine?
2-[2-[1-(4-methylsulfonylphenyl)pyrazol-4-yl]ethynyl]pyridine has a molecular weight of 323.38 g/mol, XLogP of 2.07, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[1-(4-methylsulfonylphenyl)pyrazol-4-yl]ethynyl]pyridine is sourced from PubChem (CID 130205700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).