3-bromo-1-(4-methylphenyl)sulfonylpyrazole

C10H9BrN2O2S — CID 97354650

IUPAC3-bromo-1-(4-methylphenyl)sulfonylpyrazole
SMILESCc1ccc(S(=O)(=O)n2ccc(Br)n2)cc1
InChIInChI=1S/C10H9BrN2O2S/c1-8-2-4-9(5-3-8)16(14,15)13-7-6-10(11)12-13/h2-7H,1H3
InChIKeyYCPRATGWCKDEOK-UHFFFAOYSA-N
MW301.17 g/mol
LogP2.19
Rot. Bonds2

About 3-bromo-1-(4-methylphenyl)sulfonylpyrazole

3-bromo-1-(4-methylphenyl)sulfonylpyrazole (PubChem CID 97354650) has the molecular formula C10H9BrN2O2S and a molecular weight of 301.17 g/mol. Its IUPAC name is 3-bromo-1-(4-methylphenyl)sulfonylpyrazole.

Molecular Properties

Compound Name3-bromo-1-(4-methylphenyl)sulfonylpyrazole
PubChem CID97354650
Molecular FormulaC10H9BrN2O2S
Molecular Weight301.17 g/mol
Exact Mass299.96
IUPAC Name3-bromo-1-(4-methylphenyl)sulfonylpyrazole
SMILESCc1ccc(S(=O)(=O)n2ccc(Br)n2)cc1
InChIInChI=1S/C10H9BrN2O2S/c1-8-2-4-9(5-3-8)16(14,15)13-7-6-10(11)12-13/h2-7H,1H3
InChIKeyYCPRATGWCKDEOK-UHFFFAOYSA-N
XLogP2.19
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.17
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-(4-methylphenyl)sulfonylpyrazole?
The IUPAC name of 3-bromo-1-(4-methylphenyl)sulfonylpyrazole (CID 97354650) is 3-bromo-1-(4-methylphenyl)sulfonylpyrazole.
What is the SMILES notation for 3-bromo-1-(4-methylphenyl)sulfonylpyrazole?
The canonical SMILES for 3-bromo-1-(4-methylphenyl)sulfonylpyrazole is Cc1ccc(S(=O)(=O)n2ccc(Br)n2)cc1.
What is the InChIKey of 3-bromo-1-(4-methylphenyl)sulfonylpyrazole?
The InChIKey is YCPRATGWCKDEOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrN2O2S/c1-8-2-4-9(5-3-8)16(14,15)13-7-6-10(11)12-13/h2-7H,1H3.
What are the key properties of 3-bromo-1-(4-methylphenyl)sulfonylpyrazole?
3-bromo-1-(4-methylphenyl)sulfonylpyrazole has a molecular weight of 301.17 g/mol, XLogP of 2.19, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-(4-methylphenyl)sulfonylpyrazole is sourced from PubChem (CID 97354650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).