1-ethylpyrazole-3-sulfinic acid

C5H8N2O2S — CID 163463229

IUPAC1-ethylpyrazole-3-sulfinic acid
SMILESCCn1ccc(S(=O)O)n1
InChIInChI=1S/C5H8N2O2S/c1-2-7-4-3-5(6-7)10(8)9/h3-4H,2H2,1H3,(H,8,9)
InChIKeyIBFVEWGTYHWBDO-UHFFFAOYSA-N
MW160.20 g/mol
LogP0.48
Rot. Bonds2

About 1-ethylpyrazole-3-sulfinic acid

1-ethylpyrazole-3-sulfinic acid (PubChem CID 163463229) has the molecular formula C5H8N2O2S and a molecular weight of 160.20 g/mol. Its IUPAC name is 1-ethylpyrazole-3-sulfinic acid.

Molecular Properties

Compound Name1-ethylpyrazole-3-sulfinic acid
PubChem CID163463229
Molecular FormulaC5H8N2O2S
Molecular Weight160.20 g/mol
Exact Mass160.03
IUPAC Name1-ethylpyrazole-3-sulfinic acid
SMILESCCn1ccc(S(=O)O)n1
InChIInChI=1S/C5H8N2O2S/c1-2-7-4-3-5(6-7)10(8)9/h3-4H,2H2,1H3,(H,8,9)
InChIKeyIBFVEWGTYHWBDO-UHFFFAOYSA-N
XLogP0.48
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.20
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1-ethylpyrazol-3-yl) hydrogen sulfite
CID 174380813
1-ethyl-3-methylpyrazole
CID 12002774
3-(3-methylsulfinylpyrazol-1-yl)propan-1-ol
CID 141348987
1-ethyl-3-(1-methylpyrazol-3-yl)pyrazole
CID 175388618
2-(1-ethylpyrazol-3-yl)acetamide
CID 130626486
argon;ethane;1-ethyl-3-methylpyrazole
CID 160730731
N,1-diethylpyrazole-3-carboxamide
CID 19262384
ethane;1-ethyl-3-propan-2-ylpyrazole
CID 143299826
3-ethoxy-1-ethylpyrazole-4-sulfinic acid
CID 118191823
1-ethyl-N-(2-hydroxyethyl)pyrazole-3-carboxamide
CID 19262208
3-(1-ethylpyrazol-3-yl)propanoic acid;methanamine
CID 144584790
(1R)-1-(1-ethylpyrazol-3-yl)propane-1,3-diol
CID 129418649

Frequently Asked Questions

What is the IUPAC name of 1-ethylpyrazole-3-sulfinic acid?
The IUPAC name of 1-ethylpyrazole-3-sulfinic acid (CID 163463229) is 1-ethylpyrazole-3-sulfinic acid.
What is the SMILES notation for 1-ethylpyrazole-3-sulfinic acid?
The canonical SMILES for 1-ethylpyrazole-3-sulfinic acid is CCn1ccc(S(=O)O)n1.
What is the InChIKey of 1-ethylpyrazole-3-sulfinic acid?
The InChIKey is IBFVEWGTYHWBDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8N2O2S/c1-2-7-4-3-5(6-7)10(8)9/h3-4H,2H2,1H3,(H,8,9).
What are the key properties of 1-ethylpyrazole-3-sulfinic acid?
1-ethylpyrazole-3-sulfinic acid has a molecular weight of 160.20 g/mol, XLogP of 0.48, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethylpyrazole-3-sulfinic acid is sourced from PubChem (CID 163463229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).