3-ethylpyrazole-1-carboxylic acid

C6H8N2O2 — CID 67414181

IUPAC3-ethylpyrazole-1-carboxylic acid
SMILESCCc1ccn(C(=O)O)n1
InChIInChI=1S/C6H8N2O2/c1-2-5-3-4-8(7-5)6(9)10/h3-4H,2H2,1H3,(H,9,10)
InChIKeyQZJQJDOZQLUZHR-UHFFFAOYSA-N
MW140.14 g/mol
LogP0.97
Rot. Bonds1

About 3-ethylpyrazole-1-carboxylic acid

3-ethylpyrazole-1-carboxylic acid (PubChem CID 67414181) has the molecular formula C6H8N2O2 and a molecular weight of 140.14 g/mol. Its IUPAC name is 3-ethylpyrazole-1-carboxylic acid.

Molecular Properties

Compound Name3-ethylpyrazole-1-carboxylic acid
PubChem CID67414181
Molecular FormulaC6H8N2O2
Molecular Weight140.14 g/mol
Exact Mass140.06
IUPAC Name3-ethylpyrazole-1-carboxylic acid
SMILESCCc1ccn(C(=O)O)n1
InChIInChI=1S/C6H8N2O2/c1-2-5-3-4-8(7-5)6(9)10/h3-4H,2H2,1H3,(H,9,10)
InChIKeyQZJQJDOZQLUZHR-UHFFFAOYSA-N
XLogP0.97
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.14
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-ethylpyrazole-1-carboxylic acid?
The IUPAC name of 3-ethylpyrazole-1-carboxylic acid (CID 67414181) is 3-ethylpyrazole-1-carboxylic acid.
What is the SMILES notation for 3-ethylpyrazole-1-carboxylic acid?
The canonical SMILES for 3-ethylpyrazole-1-carboxylic acid is CCc1ccn(C(=O)O)n1.
What is the InChIKey of 3-ethylpyrazole-1-carboxylic acid?
The InChIKey is QZJQJDOZQLUZHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2O2/c1-2-5-3-4-8(7-5)6(9)10/h3-4H,2H2,1H3,(H,9,10).
What are the key properties of 3-ethylpyrazole-1-carboxylic acid?
3-ethylpyrazole-1-carboxylic acid has a molecular weight of 140.14 g/mol, XLogP of 0.97, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylpyrazole-1-carboxylic acid is sourced from PubChem (CID 67414181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).