3-ethoxy-1-ethylpyrazole-4-sulfinic acid

C7H12N2O3S — CID 118191823

IUPAC3-ethoxy-1-ethylpyrazole-4-sulfinic acid
SMILESCCOc1nn(CC)cc1S(=O)O
InChIInChI=1S/C7H12N2O3S/c1-3-9-5-6(13(10)11)7(8-9)12-4-2/h5H,3-4H2,1-2H3,(H,10,11)
InChIKeyRPQDJWLRBKYJCB-UHFFFAOYSA-N
MW204.25 g/mol
LogP0.88
Rot. Bonds4

About 3-ethoxy-1-ethylpyrazole-4-sulfinic acid

3-ethoxy-1-ethylpyrazole-4-sulfinic acid (PubChem CID 118191823) has the molecular formula C7H12N2O3S and a molecular weight of 204.25 g/mol. Its IUPAC name is 3-ethoxy-1-ethylpyrazole-4-sulfinic acid.

Molecular Properties

Compound Name3-ethoxy-1-ethylpyrazole-4-sulfinic acid
PubChem CID118191823
Molecular FormulaC7H12N2O3S
Molecular Weight204.25 g/mol
Exact Mass204.06
IUPAC Name3-ethoxy-1-ethylpyrazole-4-sulfinic acid
SMILESCCOc1nn(CC)cc1S(=O)O
InChIInChI=1S/C7H12N2O3S/c1-3-9-5-6(13(10)11)7(8-9)12-4-2/h5H,3-4H2,1-2H3,(H,10,11)
InChIKeyRPQDJWLRBKYJCB-UHFFFAOYSA-N
XLogP0.88
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.25
LogP ≤ 50.88
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 3-ethoxy-1-ethylpyrazole-4-sulfinic acid?
The IUPAC name of 3-ethoxy-1-ethylpyrazole-4-sulfinic acid (CID 118191823) is 3-ethoxy-1-ethylpyrazole-4-sulfinic acid.
What is the SMILES notation for 3-ethoxy-1-ethylpyrazole-4-sulfinic acid?
The canonical SMILES for 3-ethoxy-1-ethylpyrazole-4-sulfinic acid is CCOc1nn(CC)cc1S(=O)O.
What is the InChIKey of 3-ethoxy-1-ethylpyrazole-4-sulfinic acid?
The InChIKey is RPQDJWLRBKYJCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2O3S/c1-3-9-5-6(13(10)11)7(8-9)12-4-2/h5H,3-4H2,1-2H3,(H,10,11).
What are the key properties of 3-ethoxy-1-ethylpyrazole-4-sulfinic acid?
3-ethoxy-1-ethylpyrazole-4-sulfinic acid has a molecular weight of 204.25 g/mol, XLogP of 0.88, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-1-ethylpyrazole-4-sulfinic acid is sourced from PubChem (CID 118191823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).