5-propan-2-yl-1H-pyrazole-4-sulfonyl chloride

C6H9ClN2O2S — CID 61394743

IUPAC5-propan-2-yl-1H-pyrazole-4-sulfonyl chloride
SMILESCC(C)c1[nH]ncc1S(=O)(=O)Cl
InChIInChI=1S/C6H9ClN2O2S/c1-4(2)6-5(3-8-9-6)12(7,10)11/h3-4H,1-2H3,(H,8,9)
InChIKeyIWXGZORVHBWJGH-UHFFFAOYSA-N
MW208.67 g/mol
LogP1.46
Rot. Bonds2

About 5-propan-2-yl-1H-pyrazole-4-sulfonyl chloride

5-propan-2-yl-1H-pyrazole-4-sulfonyl chloride (PubChem CID 61394743) has the molecular formula C6H9ClN2O2S and a molecular weight of 208.67 g/mol. Its IUPAC name is 5-propan-2-yl-1H-pyrazole-4-sulfonyl chloride.

Molecular Properties

Compound Name5-propan-2-yl-1H-pyrazole-4-sulfonyl chloride
PubChem CID61394743
Molecular FormulaC6H9ClN2O2S
Molecular Weight208.67 g/mol
Exact Mass208.01
IUPAC Name5-propan-2-yl-1H-pyrazole-4-sulfonyl chloride
SMILESCC(C)c1[nH]ncc1S(=O)(=O)Cl
InChIInChI=1S/C6H9ClN2O2S/c1-4(2)6-5(3-8-9-6)12(7,10)11/h3-4H,1-2H3,(H,8,9)
InChIKeyIWXGZORVHBWJGH-UHFFFAOYSA-N
XLogP1.46
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.67
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-propan-2-yl-1H-pyrazole-4-sulfonyl chloride?
The IUPAC name of 5-propan-2-yl-1H-pyrazole-4-sulfonyl chloride (CID 61394743) is 5-propan-2-yl-1H-pyrazole-4-sulfonyl chloride.
What is the SMILES notation for 5-propan-2-yl-1H-pyrazole-4-sulfonyl chloride?
The canonical SMILES for 5-propan-2-yl-1H-pyrazole-4-sulfonyl chloride is CC(C)c1[nH]ncc1S(=O)(=O)Cl.
What is the InChIKey of 5-propan-2-yl-1H-pyrazole-4-sulfonyl chloride?
The InChIKey is IWXGZORVHBWJGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9ClN2O2S/c1-4(2)6-5(3-8-9-6)12(7,10)11/h3-4H,1-2H3,(H,8,9).
What are the key properties of 5-propan-2-yl-1H-pyrazole-4-sulfonyl chloride?
5-propan-2-yl-1H-pyrazole-4-sulfonyl chloride has a molecular weight of 208.67 g/mol, XLogP of 1.46, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-propan-2-yl-1H-pyrazole-4-sulfonyl chloride is sourced from PubChem (CID 61394743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).