4-iodo-1-(4-propan-2-ylsulfonylphenyl)pyrazole

C12H13IN2O2S — CID 164888570

IUPAC4-iodo-1-(4-propan-2-ylsulfonylphenyl)pyrazole
SMILESCC(C)S(=O)(=O)c1ccc(-n2cc(I)cn2)cc1
InChIInChI=1S/C12H13IN2O2S/c1-9(2)18(16,17)12-5-3-11(4-6-12)15-8-10(13)7-14-15/h3-9H,1-2H3
InChIKeyHAKXMZNFAIXICH-UHFFFAOYSA-N
MW376.22 g/mol
LogP2.66
Rot. Bonds3

About 4-iodo-1-(4-propan-2-ylsulfonylphenyl)pyrazole

4-iodo-1-(4-propan-2-ylsulfonylphenyl)pyrazole (PubChem CID 164888570) has the molecular formula C12H13IN2O2S and a molecular weight of 376.22 g/mol. Its IUPAC name is 4-iodo-1-(4-propan-2-ylsulfonylphenyl)pyrazole.

Molecular Properties

Compound Name4-iodo-1-(4-propan-2-ylsulfonylphenyl)pyrazole
PubChem CID164888570
Molecular FormulaC12H13IN2O2S
Molecular Weight376.22 g/mol
Exact Mass375.97
IUPAC Name4-iodo-1-(4-propan-2-ylsulfonylphenyl)pyrazole
SMILESCC(C)S(=O)(=O)c1ccc(-n2cc(I)cn2)cc1
InChIInChI=1S/C12H13IN2O2S/c1-9(2)18(16,17)12-5-3-11(4-6-12)15-8-10(13)7-14-15/h3-9H,1-2H3
InChIKeyHAKXMZNFAIXICH-UHFFFAOYSA-N
XLogP2.66
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.22
LogP ≤ 52.66
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 4-iodo-1-(4-propan-2-ylsulfonylphenyl)pyrazole?
The IUPAC name of 4-iodo-1-(4-propan-2-ylsulfonylphenyl)pyrazole (CID 164888570) is 4-iodo-1-(4-propan-2-ylsulfonylphenyl)pyrazole.
What is the SMILES notation for 4-iodo-1-(4-propan-2-ylsulfonylphenyl)pyrazole?
The canonical SMILES for 4-iodo-1-(4-propan-2-ylsulfonylphenyl)pyrazole is CC(C)S(=O)(=O)c1ccc(-n2cc(I)cn2)cc1.
What is the InChIKey of 4-iodo-1-(4-propan-2-ylsulfonylphenyl)pyrazole?
The InChIKey is HAKXMZNFAIXICH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13IN2O2S/c1-9(2)18(16,17)12-5-3-11(4-6-12)15-8-10(13)7-14-15/h3-9H,1-2H3.
What are the key properties of 4-iodo-1-(4-propan-2-ylsulfonylphenyl)pyrazole?
4-iodo-1-(4-propan-2-ylsulfonylphenyl)pyrazole has a molecular weight of 376.22 g/mol, XLogP of 2.66, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-1-(4-propan-2-ylsulfonylphenyl)pyrazole is sourced from PubChem (CID 164888570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).