1-(benzenesulfonyl)-3-[4-(2-phenylethynyl)phenyl]pyrazole

C23H16N2O2S — CID 2822661

IUPAC1-(benzenesulfonyl)-3-[4-(2-phenylethynyl)phenyl]pyrazole
SMILESO=S(=O)(c1ccccc1)n1ccc(-c2ccc(C#Cc3ccccc3)cc2)n1
InChIInChI=1S/C23H16N2O2S/c26-28(27,22-9-5-2-6-10-22)25-18-17-23(24-25)21-15-13-20(14-16-21)12-11-19-7-3-1-4-8-19/h1-10,13-18H
InChIKeyBABBWCCILHLGIR-UHFFFAOYSA-N
MW384.46 g/mol
LogP4.19
Rot. Bonds3

About 1-(benzenesulfonyl)-3-[4-(2-phenylethynyl)phenyl]pyrazole

1-(benzenesulfonyl)-3-[4-(2-phenylethynyl)phenyl]pyrazole (PubChem CID 2822661) has the molecular formula C23H16N2O2S and a molecular weight of 384.46 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-3-[4-(2-phenylethynyl)phenyl]pyrazole.

Molecular Properties

Compound Name1-(benzenesulfonyl)-3-[4-(2-phenylethynyl)phenyl]pyrazole
PubChem CID2822661
Molecular FormulaC23H16N2O2S
Molecular Weight384.46 g/mol
Exact Mass384.09
IUPAC Name1-(benzenesulfonyl)-3-[4-(2-phenylethynyl)phenyl]pyrazole
SMILESO=S(=O)(c1ccccc1)n1ccc(-c2ccc(C#Cc3ccccc3)cc2)n1
InChIInChI=1S/C23H16N2O2S/c26-28(27,22-9-5-2-6-10-22)25-18-17-23(24-25)21-15-13-20(14-16-21)12-11-19-7-3-1-4-8-19/h1-10,13-18H
InChIKeyBABBWCCILHLGIR-UHFFFAOYSA-N
XLogP4.19
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-3-[4-(2-phenylethynyl)phenyl]pyrazole?
The IUPAC name of 1-(benzenesulfonyl)-3-[4-(2-phenylethynyl)phenyl]pyrazole (CID 2822661) is 1-(benzenesulfonyl)-3-[4-(2-phenylethynyl)phenyl]pyrazole.
What is the SMILES notation for 1-(benzenesulfonyl)-3-[4-(2-phenylethynyl)phenyl]pyrazole?
The canonical SMILES for 1-(benzenesulfonyl)-3-[4-(2-phenylethynyl)phenyl]pyrazole is O=S(=O)(c1ccccc1)n1ccc(-c2ccc(C#Cc3ccccc3)cc2)n1.
What is the InChIKey of 1-(benzenesulfonyl)-3-[4-(2-phenylethynyl)phenyl]pyrazole?
The InChIKey is BABBWCCILHLGIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16N2O2S/c26-28(27,22-9-5-2-6-10-22)25-18-17-23(24-25)21-15-13-20(14-16-21)12-11-19-7-3-1-4-8-19/h1-10,13-18H.
What are the key properties of 1-(benzenesulfonyl)-3-[4-(2-phenylethynyl)phenyl]pyrazole?
1-(benzenesulfonyl)-3-[4-(2-phenylethynyl)phenyl]pyrazole has a molecular weight of 384.46 g/mol, XLogP of 4.19, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-3-[4-(2-phenylethynyl)phenyl]pyrazole is sourced from PubChem (CID 2822661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).