4-(benzenesulfonyl)-5-(4-chlorophenyl)-1-phenylpyrazole

C21H15ClN2O2S — CID 1483408

IUPAC4-(benzenesulfonyl)-5-(4-chlorophenyl)-1-phenylpyrazole
SMILESO=S(=O)(c1ccccc1)c1cnn(-c2ccccc2)c1-c1ccc(Cl)cc1
InChIInChI=1S/C21H15ClN2O2S/c22-17-13-11-16(12-14-17)21-20(27(25,26)19-9-5-2-6-10-19)15-23-24(21)18-7-3-1-4-8-18/h1-15H
InChIKeyHMRMLANCYBERPV-UHFFFAOYSA-N
MW394.88 g/mol
LogP5.03
Rot. Bonds4

About 4-(benzenesulfonyl)-5-(4-chlorophenyl)-1-phenylpyrazole

4-(benzenesulfonyl)-5-(4-chlorophenyl)-1-phenylpyrazole (PubChem CID 1483408) has the molecular formula C21H15ClN2O2S and a molecular weight of 394.88 g/mol. Its IUPAC name is 4-(benzenesulfonyl)-5-(4-chlorophenyl)-1-phenylpyrazole.

Molecular Properties

Compound Name4-(benzenesulfonyl)-5-(4-chlorophenyl)-1-phenylpyrazole
PubChem CID1483408
Molecular FormulaC21H15ClN2O2S
Molecular Weight394.88 g/mol
Exact Mass394.05
IUPAC Name4-(benzenesulfonyl)-5-(4-chlorophenyl)-1-phenylpyrazole
SMILESO=S(=O)(c1ccccc1)c1cnn(-c2ccccc2)c1-c1ccc(Cl)cc1
InChIInChI=1S/C21H15ClN2O2S/c22-17-13-11-16(12-14-17)21-20(27(25,26)19-9-5-2-6-10-19)15-23-24(21)18-7-3-1-4-8-18/h1-15H
InChIKeyHMRMLANCYBERPV-UHFFFAOYSA-N
XLogP5.03
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.88
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(benzenesulfonyl)-5-(4-chlorophenyl)-1-phenylpyrazole?
The IUPAC name of 4-(benzenesulfonyl)-5-(4-chlorophenyl)-1-phenylpyrazole (CID 1483408) is 4-(benzenesulfonyl)-5-(4-chlorophenyl)-1-phenylpyrazole.
What is the SMILES notation for 4-(benzenesulfonyl)-5-(4-chlorophenyl)-1-phenylpyrazole?
The canonical SMILES for 4-(benzenesulfonyl)-5-(4-chlorophenyl)-1-phenylpyrazole is O=S(=O)(c1ccccc1)c1cnn(-c2ccccc2)c1-c1ccc(Cl)cc1.
What is the InChIKey of 4-(benzenesulfonyl)-5-(4-chlorophenyl)-1-phenylpyrazole?
The InChIKey is HMRMLANCYBERPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClN2O2S/c22-17-13-11-16(12-14-17)21-20(27(25,26)19-9-5-2-6-10-19)15-23-24(21)18-7-3-1-4-8-18/h1-15H.
What are the key properties of 4-(benzenesulfonyl)-5-(4-chlorophenyl)-1-phenylpyrazole?
4-(benzenesulfonyl)-5-(4-chlorophenyl)-1-phenylpyrazole has a molecular weight of 394.88 g/mol, XLogP of 5.03, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzenesulfonyl)-5-(4-chlorophenyl)-1-phenylpyrazole is sourced from PubChem (CID 1483408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).