4-iodo-1-(4-methylphenyl)sulfonyl-5-(4-phenylphenyl)pyrazole

C22H17IN2O2S — CID 164680523

IUPAC4-iodo-1-(4-methylphenyl)sulfonyl-5-(4-phenylphenyl)pyrazole
SMILESCc1ccc(S(=O)(=O)n2ncc(I)c2-c2ccc(-c3ccccc3)cc2)cc1
InChIInChI=1S/C22H17IN2O2S/c1-16-7-13-20(14-8-16)28(26,27)25-22(21(23)15-24-25)19-11-9-18(10-12-19)17-5-3-2-4-6-17/h2-15H,1H3
InChIKeyPPIIPVQNIIZTGL-UHFFFAOYSA-N
MW500.36 g/mol
LogP5.37
Rot. Bonds4

About 4-iodo-1-(4-methylphenyl)sulfonyl-5-(4-phenylphenyl)pyrazole

4-iodo-1-(4-methylphenyl)sulfonyl-5-(4-phenylphenyl)pyrazole (PubChem CID 164680523) has the molecular formula C22H17IN2O2S and a molecular weight of 500.36 g/mol. Its IUPAC name is 4-iodo-1-(4-methylphenyl)sulfonyl-5-(4-phenylphenyl)pyrazole.

Molecular Properties

Compound Name4-iodo-1-(4-methylphenyl)sulfonyl-5-(4-phenylphenyl)pyrazole
PubChem CID164680523
Molecular FormulaC22H17IN2O2S
Molecular Weight500.36 g/mol
Exact Mass500.01
IUPAC Name4-iodo-1-(4-methylphenyl)sulfonyl-5-(4-phenylphenyl)pyrazole
SMILESCc1ccc(S(=O)(=O)n2ncc(I)c2-c2ccc(-c3ccccc3)cc2)cc1
InChIInChI=1S/C22H17IN2O2S/c1-16-7-13-20(14-8-16)28(26,27)25-22(21(23)15-24-25)19-11-9-18(10-12-19)17-5-3-2-4-6-17/h2-15H,1H3
InChIKeyPPIIPVQNIIZTGL-UHFFFAOYSA-N
XLogP5.37
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.36
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-ethylsulfonyl-4-iodo-5-phenylpyrazole
CID 164680393
2-(4-methylphenyl)sulfonyl-6-phenylpyridazin-3-one
CID 13482071
1-(4-methylphenyl)sulfonyl-3,5-diphenyl-1,2,4-triazole
CID 86233643
1-methyl-4-(4-phenylphenyl)sulfonylbenzene
CID 2801718
1-methyl-4-[4-(4-phenylphenyl)sulfonylphenyl]benzene
CID 58526721
2-(4-methylphenyl)sulfonyl-5-phenyl-4H-1,2,4-triazol-3-one
CID 135494515
4-methyl-3,5-bis(4-methylphenyl)-1-(4-methylphenyl)sulfonylpyrazole
CID 19588047
4-benzyl-1-(4-methylphenyl)sulfonylpyrazole-5-carboxylic acid
CID 20623727
5-(2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-3-phenylpyrazole
CID 135029088
2-(4-methylphenyl)sulfonylpyridazin-3-one
CID 144748375
benzyl 1-(4-methylphenyl)sulfonyl-5-phenyltriazole-4-carboxylate
CID 134944847
azulene;4-methylbenzenesulfonic acid
CID 172756596

Frequently Asked Questions

What is the IUPAC name of 4-iodo-1-(4-methylphenyl)sulfonyl-5-(4-phenylphenyl)pyrazole?
The IUPAC name of 4-iodo-1-(4-methylphenyl)sulfonyl-5-(4-phenylphenyl)pyrazole (CID 164680523) is 4-iodo-1-(4-methylphenyl)sulfonyl-5-(4-phenylphenyl)pyrazole.
What is the SMILES notation for 4-iodo-1-(4-methylphenyl)sulfonyl-5-(4-phenylphenyl)pyrazole?
The canonical SMILES for 4-iodo-1-(4-methylphenyl)sulfonyl-5-(4-phenylphenyl)pyrazole is Cc1ccc(S(=O)(=O)n2ncc(I)c2-c2ccc(-c3ccccc3)cc2)cc1.
What is the InChIKey of 4-iodo-1-(4-methylphenyl)sulfonyl-5-(4-phenylphenyl)pyrazole?
The InChIKey is PPIIPVQNIIZTGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17IN2O2S/c1-16-7-13-20(14-8-16)28(26,27)25-22(21(23)15-24-25)19-11-9-18(10-12-19)17-5-3-2-4-6-17/h2-15H,1H3.
What are the key properties of 4-iodo-1-(4-methylphenyl)sulfonyl-5-(4-phenylphenyl)pyrazole?
4-iodo-1-(4-methylphenyl)sulfonyl-5-(4-phenylphenyl)pyrazole has a molecular weight of 500.36 g/mol, XLogP of 5.37, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-1-(4-methylphenyl)sulfonyl-5-(4-phenylphenyl)pyrazole is sourced from PubChem (CID 164680523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).