1-ethylsulfonyl-4-iodo-5-phenylpyrazole

C11H11IN2O2S — CID 164680393

IUPAC1-ethylsulfonyl-4-iodo-5-phenylpyrazole
SMILESCCS(=O)(=O)n1ncc(I)c1-c1ccccc1
InChIInChI=1S/C11H11IN2O2S/c1-2-17(15,16)14-11(10(12)8-13-14)9-6-4-3-5-7-9/h3-8H,2H2,1H3
InChIKeySTVBTQREJQAXFM-UHFFFAOYSA-N
MW362.19 g/mol
LogP2.35
Rot. Bonds3

About 1-ethylsulfonyl-4-iodo-5-phenylpyrazole

1-ethylsulfonyl-4-iodo-5-phenylpyrazole (PubChem CID 164680393) has the molecular formula C11H11IN2O2S and a molecular weight of 362.19 g/mol. Its IUPAC name is 1-ethylsulfonyl-4-iodo-5-phenylpyrazole.

Molecular Properties

Compound Name1-ethylsulfonyl-4-iodo-5-phenylpyrazole
PubChem CID164680393
Molecular FormulaC11H11IN2O2S
Molecular Weight362.19 g/mol
Exact Mass361.96
IUPAC Name1-ethylsulfonyl-4-iodo-5-phenylpyrazole
SMILESCCS(=O)(=O)n1ncc(I)c1-c1ccccc1
InChIInChI=1S/C11H11IN2O2S/c1-2-17(15,16)14-11(10(12)8-13-14)9-6-4-3-5-7-9/h3-8H,2H2,1H3
InChIKeySTVBTQREJQAXFM-UHFFFAOYSA-N
XLogP2.35
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 ≤ 52.35
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-ethylsulfonyl-4-iodo-5-phenylpyrazole?
The IUPAC name of 1-ethylsulfonyl-4-iodo-5-phenylpyrazole (CID 164680393) is 1-ethylsulfonyl-4-iodo-5-phenylpyrazole.
What is the SMILES notation for 1-ethylsulfonyl-4-iodo-5-phenylpyrazole?
The canonical SMILES for 1-ethylsulfonyl-4-iodo-5-phenylpyrazole is CCS(=O)(=O)n1ncc(I)c1-c1ccccc1.
What is the InChIKey of 1-ethylsulfonyl-4-iodo-5-phenylpyrazole?
The InChIKey is STVBTQREJQAXFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11IN2O2S/c1-2-17(15,16)14-11(10(12)8-13-14)9-6-4-3-5-7-9/h3-8H,2H2,1H3.
What are the key properties of 1-ethylsulfonyl-4-iodo-5-phenylpyrazole?
1-ethylsulfonyl-4-iodo-5-phenylpyrazole has a molecular weight of 362.19 g/mol, XLogP of 2.35, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethylsulfonyl-4-iodo-5-phenylpyrazole is sourced from PubChem (CID 164680393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).