3-(2-methoxyethoxy)-1-methylpyrazole-5-carboxylic acid

C8H12N2O4 — CID 57441052

IUPAC3-(2-methoxyethoxy)-1-methylpyrazole-5-carboxylic acid
SMILESCOCCOc1cc(C(=O)O)n(C)n1
InChIInChI=1S/C8H12N2O4/c1-10-6(8(11)12)5-7(9-10)14-4-3-13-2/h5H,3-4H2,1-2H3,(H,11,12)
InChIKeyGEYCVYYAZPUKHC-UHFFFAOYSA-N
MW200.19 g/mol
LogP0.14
Rot. Bonds5

About 3-(2-methoxyethoxy)-1-methylpyrazole-5-carboxylic acid

3-(2-methoxyethoxy)-1-methylpyrazole-5-carboxylic acid (PubChem CID 57441052) has the molecular formula C8H12N2O4 and a molecular weight of 200.19 g/mol. Its IUPAC name is 3-(2-methoxyethoxy)-1-methylpyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(2-methoxyethoxy)-1-methylpyrazole-5-carboxylic acid
PubChem CID57441052
Molecular FormulaC8H12N2O4
Molecular Weight200.19 g/mol
Exact Mass200.08
IUPAC Name3-(2-methoxyethoxy)-1-methylpyrazole-5-carboxylic acid
SMILESCOCCOc1cc(C(=O)O)n(C)n1
InChIInChI=1S/C8H12N2O4/c1-10-6(8(11)12)5-7(9-10)14-4-3-13-2/h5H,3-4H2,1-2H3,(H,11,12)
InChIKeyGEYCVYYAZPUKHC-UHFFFAOYSA-N
XLogP0.14
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.19
LogP ≤ 50.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxyethoxy)-1-methylpyrazole-5-carboxylic acid?
The IUPAC name of 3-(2-methoxyethoxy)-1-methylpyrazole-5-carboxylic acid (CID 57441052) is 3-(2-methoxyethoxy)-1-methylpyrazole-5-carboxylic acid.
What is the SMILES notation for 3-(2-methoxyethoxy)-1-methylpyrazole-5-carboxylic acid?
The canonical SMILES for 3-(2-methoxyethoxy)-1-methylpyrazole-5-carboxylic acid is COCCOc1cc(C(=O)O)n(C)n1.
What is the InChIKey of 3-(2-methoxyethoxy)-1-methylpyrazole-5-carboxylic acid?
The InChIKey is GEYCVYYAZPUKHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O4/c1-10-6(8(11)12)5-7(9-10)14-4-3-13-2/h5H,3-4H2,1-2H3,(H,11,12).
What are the key properties of 3-(2-methoxyethoxy)-1-methylpyrazole-5-carboxylic acid?
3-(2-methoxyethoxy)-1-methylpyrazole-5-carboxylic acid has a molecular weight of 200.19 g/mol, XLogP of 0.14, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxyethoxy)-1-methylpyrazole-5-carboxylic acid is sourced from PubChem (CID 57441052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).