1H-pyrazol-4-ylmethanesulfinate

C4H5N2O2S- — CID 123286213

IUPAC1H-pyrazol-4-ylmethanesulfinate
SMILESO=S([O-])Cc1cn[nH]c1
InChIInChI=1S/C4H6N2O2S/c7-9(8)3-4-1-5-6-2-4/h1-2H,3H2,(H,5,6)(H,7,8)/p-1
InChIKeyUGHYMLQIRNIYLZ-UHFFFAOYSA-M
MW145.16 g/mol
LogP-0.21
Rot. Bonds2

About 1H-pyrazol-4-ylmethanesulfinate

1H-pyrazol-4-ylmethanesulfinate (PubChem CID 123286213) has the molecular formula C4H5N2O2S- and a molecular weight of 145.16 g/mol. Its IUPAC name is 1H-pyrazol-4-ylmethanesulfinate.

Molecular Properties

Compound Name1H-pyrazol-4-ylmethanesulfinate
PubChem CID123286213
Molecular FormulaC4H5N2O2S-
Molecular Weight145.16 g/mol
Exact Mass145.01
IUPAC Name1H-pyrazol-4-ylmethanesulfinate
SMILESO=S([O-])Cc1cn[nH]c1
InChIInChI=1S/C4H6N2O2S/c7-9(8)3-4-1-5-6-2-4/h1-2H,3H2,(H,5,6)(H,7,8)/p-1
InChIKeyUGHYMLQIRNIYLZ-UHFFFAOYSA-M
XLogP-0.21
TPSA68.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.16
LogP ≤ 5-0.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1H-pyrazol-4-ylmethanesulfinate?
The IUPAC name of 1H-pyrazol-4-ylmethanesulfinate (CID 123286213) is 1H-pyrazol-4-ylmethanesulfinate.
What is the SMILES notation for 1H-pyrazol-4-ylmethanesulfinate?
The canonical SMILES for 1H-pyrazol-4-ylmethanesulfinate is O=S([O-])Cc1cn[nH]c1.
What is the InChIKey of 1H-pyrazol-4-ylmethanesulfinate?
The InChIKey is UGHYMLQIRNIYLZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H6N2O2S/c7-9(8)3-4-1-5-6-2-4/h1-2H,3H2,(H,5,6)(H,7,8)/p-1.
What are the key properties of 1H-pyrazol-4-ylmethanesulfinate?
1H-pyrazol-4-ylmethanesulfinate has a molecular weight of 145.16 g/mol, XLogP of -0.21, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-pyrazol-4-ylmethanesulfinate is sourced from PubChem (CID 123286213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).