(3-oxo-1H-pyrazol-2-yl)methanesulfonic acid

C4H6N2O4S — CID 21432751

IUPAC(3-oxo-1H-pyrazol-2-yl)methanesulfonic acid
SMILESO=c1cc[nH]n1CS(=O)(=O)O
InChIInChI=1S/C4H6N2O4S/c7-4-1-2-5-6(4)3-11(8,9)10/h1-2,5H,3H2,(H,8,9,10)
InChIKeyWFAXWYDNWMVWJB-UHFFFAOYSA-N
MW178.17 g/mol
LogP-0.98
Rot. Bonds2

About (3-oxo-1H-pyrazol-2-yl)methanesulfonic acid

(3-oxo-1H-pyrazol-2-yl)methanesulfonic acid (PubChem CID 21432751) has the molecular formula C4H6N2O4S and a molecular weight of 178.17 g/mol. Its IUPAC name is (3-oxo-1H-pyrazol-2-yl)methanesulfonic acid.

Molecular Properties

Compound Name(3-oxo-1H-pyrazol-2-yl)methanesulfonic acid
PubChem CID21432751
Molecular FormulaC4H6N2O4S
Molecular Weight178.17 g/mol
Exact Mass178.00
IUPAC Name(3-oxo-1H-pyrazol-2-yl)methanesulfonic acid
SMILESO=c1cc[nH]n1CS(=O)(=O)O
InChIInChI=1S/C4H6N2O4S/c7-4-1-2-5-6(4)3-11(8,9)10/h1-2,5H,3H2,(H,8,9,10)
InChIKeyWFAXWYDNWMVWJB-UHFFFAOYSA-N
XLogP-0.98
TPSA92.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.17
LogP ≤ 5-0.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-oxo-1H-pyrazol-2-yl)methanesulfonic acid?
The IUPAC name of (3-oxo-1H-pyrazol-2-yl)methanesulfonic acid (CID 21432751) is (3-oxo-1H-pyrazol-2-yl)methanesulfonic acid.
What is the SMILES notation for (3-oxo-1H-pyrazol-2-yl)methanesulfonic acid?
The canonical SMILES for (3-oxo-1H-pyrazol-2-yl)methanesulfonic acid is O=c1cc[nH]n1CS(=O)(=O)O.
What is the InChIKey of (3-oxo-1H-pyrazol-2-yl)methanesulfonic acid?
The InChIKey is WFAXWYDNWMVWJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6N2O4S/c7-4-1-2-5-6(4)3-11(8,9)10/h1-2,5H,3H2,(H,8,9,10).
What are the key properties of (3-oxo-1H-pyrazol-2-yl)methanesulfonic acid?
(3-oxo-1H-pyrazol-2-yl)methanesulfonic acid has a molecular weight of 178.17 g/mol, XLogP of -0.98, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-oxo-1H-pyrazol-2-yl)methanesulfonic acid is sourced from PubChem (CID 21432751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).