(1-ethylpyrazol-3-yl) hydrogen sulfite

C5H8N2O3S — CID 174380813

IUPAC(1-ethylpyrazol-3-yl) hydrogen sulfite
SMILESCCn1ccc(OS(=O)O)n1
InChIInChI=1S/C5H8N2O3S/c1-2-7-4-3-5(6-7)10-11(8)9/h3-4H,2H2,1H3,(H,8,9)
InChIKeyNOPZMDMNGKSHDG-UHFFFAOYSA-N
MW176.20 g/mol
LogP0.42
Rot. Bonds3

About (1-ethylpyrazol-3-yl) hydrogen sulfite

(1-ethylpyrazol-3-yl) hydrogen sulfite (PubChem CID 174380813) has the molecular formula C5H8N2O3S and a molecular weight of 176.20 g/mol. Its IUPAC name is (1-ethylpyrazol-3-yl) hydrogen sulfite.

Molecular Properties

Compound Name(1-ethylpyrazol-3-yl) hydrogen sulfite
PubChem CID174380813
Molecular FormulaC5H8N2O3S
Molecular Weight176.20 g/mol
Exact Mass176.03
IUPAC Name(1-ethylpyrazol-3-yl) hydrogen sulfite
SMILESCCn1ccc(OS(=O)O)n1
InChIInChI=1S/C5H8N2O3S/c1-2-7-4-3-5(6-7)10-11(8)9/h3-4H,2H2,1H3,(H,8,9)
InChIKeyNOPZMDMNGKSHDG-UHFFFAOYSA-N
XLogP0.42
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.20
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 (1-ethylpyrazol-3-yl) hydrogen sulfite?
The IUPAC name of (1-ethylpyrazol-3-yl) hydrogen sulfite (CID 174380813) is (1-ethylpyrazol-3-yl) hydrogen sulfite.
What is the SMILES notation for (1-ethylpyrazol-3-yl) hydrogen sulfite?
The canonical SMILES for (1-ethylpyrazol-3-yl) hydrogen sulfite is CCn1ccc(OS(=O)O)n1.
What is the InChIKey of (1-ethylpyrazol-3-yl) hydrogen sulfite?
The InChIKey is NOPZMDMNGKSHDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8N2O3S/c1-2-7-4-3-5(6-7)10-11(8)9/h3-4H,2H2,1H3,(H,8,9).
What are the key properties of (1-ethylpyrazol-3-yl) hydrogen sulfite?
(1-ethylpyrazol-3-yl) hydrogen sulfite has a molecular weight of 176.20 g/mol, XLogP of 0.42, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethylpyrazol-3-yl) hydrogen sulfite is sourced from PubChem (CID 174380813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).