1-ethylpyrazole-4-carboxylic acid

C6H8N2O2 — CID 832221

IUPAC1-ethylpyrazole-4-carboxylic acid
SMILESCCn1cc(C(=O)O)cn1
InChIInChI=1S/C6H8N2O2/c1-2-8-4-5(3-7-8)6(9)10/h3-4H,2H2,1H3,(H,9,10)
InChIKeyBXXOXFNLGLMZSO-UHFFFAOYSA-N
MW140.14 g/mol
LogP0.60
Rot. Bonds2

About 1-ethylpyrazole-4-carboxylic acid

1-ethylpyrazole-4-carboxylic acid (PubChem CID 832221) has the molecular formula C6H8N2O2 and a molecular weight of 140.14 g/mol. Its IUPAC name is 1-ethylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-ethylpyrazole-4-carboxylic acid
PubChem CID832221
Molecular FormulaC6H8N2O2
Molecular Weight140.14 g/mol
Exact Mass140.06
IUPAC Name1-ethylpyrazole-4-carboxylic acid
SMILESCCn1cc(C(=O)O)cn1
InChIInChI=1S/C6H8N2O2/c1-2-8-4-5(3-7-8)6(9)10/h3-4H,2H2,1H3,(H,9,10)
InChIKeyBXXOXFNLGLMZSO-UHFFFAOYSA-N
XLogP0.60
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.14
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-ethylpyrazole-4-carboxylic acid?
The IUPAC name of 1-ethylpyrazole-4-carboxylic acid (CID 832221) is 1-ethylpyrazole-4-carboxylic acid.
What is the SMILES notation for 1-ethylpyrazole-4-carboxylic acid?
The canonical SMILES for 1-ethylpyrazole-4-carboxylic acid is CCn1cc(C(=O)O)cn1.
What is the InChIKey of 1-ethylpyrazole-4-carboxylic acid?
The InChIKey is BXXOXFNLGLMZSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2O2/c1-2-8-4-5(3-7-8)6(9)10/h3-4H,2H2,1H3,(H,9,10).
What are the key properties of 1-ethylpyrazole-4-carboxylic acid?
1-ethylpyrazole-4-carboxylic acid has a molecular weight of 140.14 g/mol, XLogP of 0.60, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethylpyrazole-4-carboxylic acid is sourced from PubChem (CID 832221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).