1-methylpyrazole-4-sulfonyl bromide

C4H5BrN2O2S — CID 130493718

IUPAC1-methylpyrazole-4-sulfonyl bromide
SMILESCn1cc(S(=O)(=O)Br)cn1
InChIInChI=1S/C4H5BrN2O2S/c1-7-3-4(2-6-7)10(5,8)9/h2-3H,1H3
InChIKeyIZFVAAZDBRGZSY-UHFFFAOYSA-N
MW225.07 g/mol
LogP0.50
Rot. Bonds1

About 1-methylpyrazole-4-sulfonyl bromide

1-methylpyrazole-4-sulfonyl bromide (PubChem CID 130493718) has the molecular formula C4H5BrN2O2S and a molecular weight of 225.07 g/mol. Its IUPAC name is 1-methylpyrazole-4-sulfonyl bromide.

Molecular Properties

Compound Name1-methylpyrazole-4-sulfonyl bromide
PubChem CID130493718
Molecular FormulaC4H5BrN2O2S
Molecular Weight225.07 g/mol
Exact Mass223.93
IUPAC Name1-methylpyrazole-4-sulfonyl bromide
SMILESCn1cc(S(=O)(=O)Br)cn1
InChIInChI=1S/C4H5BrN2O2S/c1-7-3-4(2-6-7)10(5,8)9/h2-3H,1H3
InChIKeyIZFVAAZDBRGZSY-UHFFFAOYSA-N
XLogP0.50
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.07
LogP ≤ 50.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-methylpyrazole-4-sulfonyl bromide?
The IUPAC name of 1-methylpyrazole-4-sulfonyl bromide (CID 130493718) is 1-methylpyrazole-4-sulfonyl bromide.
What is the SMILES notation for 1-methylpyrazole-4-sulfonyl bromide?
The canonical SMILES for 1-methylpyrazole-4-sulfonyl bromide is Cn1cc(S(=O)(=O)Br)cn1.
What is the InChIKey of 1-methylpyrazole-4-sulfonyl bromide?
The InChIKey is IZFVAAZDBRGZSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5BrN2O2S/c1-7-3-4(2-6-7)10(5,8)9/h2-3H,1H3.
What are the key properties of 1-methylpyrazole-4-sulfonyl bromide?
1-methylpyrazole-4-sulfonyl bromide has a molecular weight of 225.07 g/mol, XLogP of 0.50, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylpyrazole-4-sulfonyl bromide is sourced from PubChem (CID 130493718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).