5-methylsulfonyl-1H-pyrazole

C4H6N2O2S — CID 54023080

IUPAC5-methylsulfonyl-1H-pyrazole
SMILESCS(=O)(=O)c1ccn[nH]1
InChIInChI=1S/C4H6N2O2S/c1-9(7,8)4-2-3-5-6-4/h2-3H,1H3,(H,5,6)
InChIKeyLAHDOBCRDAYCNC-UHFFFAOYSA-N
MW146.17 g/mol
LogP-0.19
Rot. Bonds1

About 5-methylsulfonyl-1H-pyrazole

5-methylsulfonyl-1H-pyrazole (PubChem CID 54023080) has the molecular formula C4H6N2O2S and a molecular weight of 146.17 g/mol. Its IUPAC name is 5-methylsulfonyl-1H-pyrazole.

Molecular Properties

Compound Name5-methylsulfonyl-1H-pyrazole
PubChem CID54023080
Molecular FormulaC4H6N2O2S
Molecular Weight146.17 g/mol
Exact Mass146.01
IUPAC Name5-methylsulfonyl-1H-pyrazole
SMILESCS(=O)(=O)c1ccn[nH]1
InChIInChI=1S/C4H6N2O2S/c1-9(7,8)4-2-3-5-6-4/h2-3H,1H3,(H,5,6)
InChIKeyLAHDOBCRDAYCNC-UHFFFAOYSA-N
XLogP-0.19
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.17
LogP ≤ 5-0.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-methylsulfonyl-1H-pyrazole?
The IUPAC name of 5-methylsulfonyl-1H-pyrazole (CID 54023080) is 5-methylsulfonyl-1H-pyrazole.
What is the SMILES notation for 5-methylsulfonyl-1H-pyrazole?
The canonical SMILES for 5-methylsulfonyl-1H-pyrazole is CS(=O)(=O)c1ccn[nH]1.
What is the InChIKey of 5-methylsulfonyl-1H-pyrazole?
The InChIKey is LAHDOBCRDAYCNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6N2O2S/c1-9(7,8)4-2-3-5-6-4/h2-3H,1H3,(H,5,6).
What are the key properties of 5-methylsulfonyl-1H-pyrazole?
5-methylsulfonyl-1H-pyrazole has a molecular weight of 146.17 g/mol, XLogP of -0.19, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylsulfonyl-1H-pyrazole is sourced from PubChem (CID 54023080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).