methyl 5-(4-iodophenyl)-1-(4-methylsulfonylphenyl)pyrazole-3-carboxylate

C18H15IN2O4S — CID 53322973

IUPACmethyl 5-(4-iodophenyl)-1-(4-methylsulfonylphenyl)pyrazole-3-carboxylate
SMILESCOC(=O)c1cc(-c2ccc(I)cc2)n(-c2ccc(S(C)(=O)=O)cc2)n1
InChIInChI=1S/C18H15IN2O4S/c1-25-18(22)16-11-17(12-3-5-13(19)6-4-12)21(20-16)14-7-9-15(10-8-14)26(2,23)24/h3-11H,1-2H3
InChIKeyAGKOQQFGWBTQAA-UHFFFAOYSA-N
MW482.30 g/mol
LogP3.33
Rot. Bonds4

About methyl 5-(4-iodophenyl)-1-(4-methylsulfonylphenyl)pyrazole-3-carboxylate

methyl 5-(4-iodophenyl)-1-(4-methylsulfonylphenyl)pyrazole-3-carboxylate (PubChem CID 53322973) has the molecular formula C18H15IN2O4S and a molecular weight of 482.30 g/mol. Its IUPAC name is methyl 5-(4-iodophenyl)-1-(4-methylsulfonylphenyl)pyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-(4-iodophenyl)-1-(4-methylsulfonylphenyl)pyrazole-3-carboxylate
PubChem CID53322973
Molecular FormulaC18H15IN2O4S
Molecular Weight482.30 g/mol
Exact Mass481.98
IUPAC Namemethyl 5-(4-iodophenyl)-1-(4-methylsulfonylphenyl)pyrazole-3-carboxylate
SMILESCOC(=O)c1cc(-c2ccc(I)cc2)n(-c2ccc(S(C)(=O)=O)cc2)n1
InChIInChI=1S/C18H15IN2O4S/c1-25-18(22)16-11-17(12-3-5-13(19)6-4-12)21(20-16)14-7-9-15(10-8-14)26(2,23)24/h3-11H,1-2H3
InChIKeyAGKOQQFGWBTQAA-UHFFFAOYSA-N
XLogP3.33
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.30
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-Chloro-5-(4-chloro-phenyl)-1-(4-sulfamoyl-phenyl)-1H-pyrazole-3-carboxylic acid methyl ester
CID 10717305
methyl 5-(4-iodophenyl)-1-(4-sulfamoylphenyl)-1H-pyrazole-3-carboxylate
CID 53319031
ethyl 5-(4-iodophenyl)-1-(4-sulfamoylphenyl)-1H-pyrazole-3-carboxylate
CID 53320110
2-Morpholin-4-ylethyl 5-(4-fluorophenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxylate
CID 155513887
3-Morpholin-4-ylpropyl 5-phenyl-1-(4-sulfamoylphenyl)pyrazole-3-carboxylate
CID 155536282
3-Morpholin-4-ylpropyl 5-(4-fluorophenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxylate
CID 155537808
methyl 1-[4-(aminosulfonyl)phenyl]-5-(4-chlorophenyl)-1H-pyrazole-3-carboxylate
CID 3289819
Ethyl[1-(4-aminosulfonylphenyl)-5-(4-chlorophenyl)-1H-pyrazole-3-yl]carboxylate
CID 9844224
[(2E)-3,7-dimethylocta-2,6-dienyl] 1,3-diphenylpyrazole-5-carboxylate
CID 52920577
Ethyl 5-(4-fluorophenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxylate
CID 59531702
methyl 5-(4-fluorophenyl)-1-phenyl-1H-pyrazole-3-carboxylate
CID 748159
[2-[(1,1-Dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate
CID 4967626

Frequently Asked Questions

What is the IUPAC name of methyl 5-(4-iodophenyl)-1-(4-methylsulfonylphenyl)pyrazole-3-carboxylate?
The IUPAC name of methyl 5-(4-iodophenyl)-1-(4-methylsulfonylphenyl)pyrazole-3-carboxylate (CID 53322973) is methyl 5-(4-iodophenyl)-1-(4-methylsulfonylphenyl)pyrazole-3-carboxylate.
What is the SMILES notation for methyl 5-(4-iodophenyl)-1-(4-methylsulfonylphenyl)pyrazole-3-carboxylate?
The canonical SMILES for methyl 5-(4-iodophenyl)-1-(4-methylsulfonylphenyl)pyrazole-3-carboxylate is COC(=O)c1cc(-c2ccc(I)cc2)n(-c2ccc(S(C)(=O)=O)cc2)n1.
What is the InChIKey of methyl 5-(4-iodophenyl)-1-(4-methylsulfonylphenyl)pyrazole-3-carboxylate?
The InChIKey is AGKOQQFGWBTQAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15IN2O4S/c1-25-18(22)16-11-17(12-3-5-13(19)6-4-12)21(20-16)14-7-9-15(10-8-14)26(2,23)24/h3-11H,1-2H3.
What are the key properties of methyl 5-(4-iodophenyl)-1-(4-methylsulfonylphenyl)pyrazole-3-carboxylate?
methyl 5-(4-iodophenyl)-1-(4-methylsulfonylphenyl)pyrazole-3-carboxylate has a molecular weight of 482.30 g/mol, XLogP of 3.33, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(4-iodophenyl)-1-(4-methylsulfonylphenyl)pyrazole-3-carboxylate is sourced from PubChem (CID 53322973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).