1-(2-ethylsulfonylphenyl)-4-iodopyrazole

C11H11IN2O2S — CID 122413585

IUPAC1-(2-ethylsulfonylphenyl)-4-iodopyrazole
SMILESCCS(=O)(=O)c1ccccc1-n1cc(I)cn1
InChIInChI=1S/C11H11IN2O2S/c1-2-17(15,16)11-6-4-3-5-10(11)14-8-9(12)7-13-14/h3-8H,2H2,1H3
InChIKeyDAQBDLSFPVWPMA-UHFFFAOYSA-N
MW362.19 g/mol
LogP2.27
Rot. Bonds3

About 1-(2-ethylsulfonylphenyl)-4-iodopyrazole

1-(2-ethylsulfonylphenyl)-4-iodopyrazole (PubChem CID 122413585) has the molecular formula C11H11IN2O2S and a molecular weight of 362.19 g/mol. Its IUPAC name is 1-(2-ethylsulfonylphenyl)-4-iodopyrazole.

Molecular Properties

Compound Name1-(2-ethylsulfonylphenyl)-4-iodopyrazole
PubChem CID122413585
Molecular FormulaC11H11IN2O2S
Molecular Weight362.19 g/mol
Exact Mass361.96
IUPAC Name1-(2-ethylsulfonylphenyl)-4-iodopyrazole
SMILESCCS(=O)(=O)c1ccccc1-n1cc(I)cn1
InChIInChI=1S/C11H11IN2O2S/c1-2-17(15,16)11-6-4-3-5-10(11)14-8-9(12)7-13-14/h3-8H,2H2,1H3
InChIKeyDAQBDLSFPVWPMA-UHFFFAOYSA-N
XLogP2.27
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.19
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-ethylsulfonylphenyl)-4-iodopyrazole?
The IUPAC name of 1-(2-ethylsulfonylphenyl)-4-iodopyrazole (CID 122413585) is 1-(2-ethylsulfonylphenyl)-4-iodopyrazole.
What is the SMILES notation for 1-(2-ethylsulfonylphenyl)-4-iodopyrazole?
The canonical SMILES for 1-(2-ethylsulfonylphenyl)-4-iodopyrazole is CCS(=O)(=O)c1ccccc1-n1cc(I)cn1.
What is the InChIKey of 1-(2-ethylsulfonylphenyl)-4-iodopyrazole?
The InChIKey is DAQBDLSFPVWPMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11IN2O2S/c1-2-17(15,16)11-6-4-3-5-10(11)14-8-9(12)7-13-14/h3-8H,2H2,1H3.
What are the key properties of 1-(2-ethylsulfonylphenyl)-4-iodopyrazole?
1-(2-ethylsulfonylphenyl)-4-iodopyrazole has a molecular weight of 362.19 g/mol, XLogP of 2.27, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethylsulfonylphenyl)-4-iodopyrazole is sourced from PubChem (CID 122413585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).