1-(4-iodo-2-methylphenyl)sulfonyl-3,5-dimethylpyrazole

C12H13IN2O2S — CID 2855361

IUPAC1-(4-iodo-2-methylphenyl)sulfonyl-3,5-dimethylpyrazole
SMILESCc1cc(C)n(S(=O)(=O)c2ccc(I)cc2C)n1
InChIInChI=1S/C12H13IN2O2S/c1-8-6-11(13)4-5-12(8)18(16,17)15-10(3)7-9(2)14-15/h4-7H,1-3H3
InChIKeyYDJMEELBLRAYPP-UHFFFAOYSA-N
MW376.22 g/mol
LogP2.65
Rot. Bonds2

About 1-(4-iodo-2-methylphenyl)sulfonyl-3,5-dimethylpyrazole

1-(4-iodo-2-methylphenyl)sulfonyl-3,5-dimethylpyrazole (PubChem CID 2855361) has the molecular formula C12H13IN2O2S and a molecular weight of 376.22 g/mol. Its IUPAC name is 1-(4-iodo-2-methylphenyl)sulfonyl-3,5-dimethylpyrazole.

Molecular Properties

Compound Name1-(4-iodo-2-methylphenyl)sulfonyl-3,5-dimethylpyrazole
PubChem CID2855361
Molecular FormulaC12H13IN2O2S
Molecular Weight376.22 g/mol
Exact Mass375.97
IUPAC Name1-(4-iodo-2-methylphenyl)sulfonyl-3,5-dimethylpyrazole
SMILESCc1cc(C)n(S(=O)(=O)c2ccc(I)cc2C)n1
InChIInChI=1S/C12H13IN2O2S/c1-8-6-11(13)4-5-12(8)18(16,17)15-10(3)7-9(2)14-15/h4-7H,1-3H3
InChIKeyYDJMEELBLRAYPP-UHFFFAOYSA-N
XLogP2.65
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.22
LogP ≤ 52.65
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

3,5-Dimethyl-1-(toluene-4-sulfonyl)-1H-pyrazole
CID 261702
1-[(4-fluorophenyl)sulfonyl]-3,5-dimethyl-1H-pyrazole
CID 683290
3,5-dimethyl-1-[(2,4,5-trimethylphenyl)sulfonyl]-1H-pyrazole
CID 802097
3,5-dimethyl-1-[(2,3,4-trimethylphenyl)sulfonyl]-1H-pyrazole
CID 802226
(E)-3,5-dimethyl-1-(styrylsulfonyl)-1H-pyrazole
CID 5389252
1-(4-tert-butylbenzenesulfonyl)-3,5-dimethyl-1H-pyrazole
CID 891839
1-(benzylsulfonyl)-3,5-dimethyl-1H-pyrazole
CID 658313
3,5-Dimethyl-1-(phenylsulfonyl)-1H-pyrazole
CID 757430
3-Methyl-1-tosyl-1H-pyrazol-5-amine
CID 1253444
1-(3,4-Dimethyl-benzenesulfonyl)-3,5-dimethyl-1H-pyrazole
CID 786057
4-Chloro-3,5-dimethyl-1-(4-methylphenyl)sulfonylpyrazole
CID 6462811
3,4,5-trimethyl-1-tosyl-1H-pyrazole
CID 6464030

Frequently Asked Questions

What is the IUPAC name of 1-(4-iodo-2-methylphenyl)sulfonyl-3,5-dimethylpyrazole?
The IUPAC name of 1-(4-iodo-2-methylphenyl)sulfonyl-3,5-dimethylpyrazole (CID 2855361) is 1-(4-iodo-2-methylphenyl)sulfonyl-3,5-dimethylpyrazole.
What is the SMILES notation for 1-(4-iodo-2-methylphenyl)sulfonyl-3,5-dimethylpyrazole?
The canonical SMILES for 1-(4-iodo-2-methylphenyl)sulfonyl-3,5-dimethylpyrazole is Cc1cc(C)n(S(=O)(=O)c2ccc(I)cc2C)n1.
What is the InChIKey of 1-(4-iodo-2-methylphenyl)sulfonyl-3,5-dimethylpyrazole?
The InChIKey is YDJMEELBLRAYPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13IN2O2S/c1-8-6-11(13)4-5-12(8)18(16,17)15-10(3)7-9(2)14-15/h4-7H,1-3H3.
What are the key properties of 1-(4-iodo-2-methylphenyl)sulfonyl-3,5-dimethylpyrazole?
1-(4-iodo-2-methylphenyl)sulfonyl-3,5-dimethylpyrazole has a molecular weight of 376.22 g/mol, XLogP of 2.65, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-iodo-2-methylphenyl)sulfonyl-3,5-dimethylpyrazole is sourced from PubChem (CID 2855361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).