1-benzyl-5-ethylpyrazole-4-carboxylic acid

C13H14N2O2 — CID 28532236

IUPAC1-benzyl-5-ethylpyrazole-4-carboxylic acid
SMILESCCc1c(C(=O)O)cnn1Cc1ccccc1
InChIInChI=1S/C13H14N2O2/c1-2-12-11(13(16)17)8-14-15(12)9-10-6-4-3-5-7-10/h3-8H,2,9H2,1H3,(H,16,17)
InChIKeyOGSXKBZCTOTDTQ-UHFFFAOYSA-N
MW230.27 g/mol
LogP2.19
Rot. Bonds4

About 1-benzyl-5-ethylpyrazole-4-carboxylic acid

1-benzyl-5-ethylpyrazole-4-carboxylic acid (PubChem CID 28532236) has the molecular formula C13H14N2O2 and a molecular weight of 230.27 g/mol. Its IUPAC name is 1-benzyl-5-ethylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-benzyl-5-ethylpyrazole-4-carboxylic acid
PubChem CID28532236
Molecular FormulaC13H14N2O2
Molecular Weight230.27 g/mol
Exact Mass230.11
IUPAC Name1-benzyl-5-ethylpyrazole-4-carboxylic acid
SMILESCCc1c(C(=O)O)cnn1Cc1ccccc1
InChIInChI=1S/C13H14N2O2/c1-2-12-11(13(16)17)8-14-15(12)9-10-6-4-3-5-7-10/h3-8H,2,9H2,1H3,(H,16,17)
InChIKeyOGSXKBZCTOTDTQ-UHFFFAOYSA-N
XLogP2.19
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-ethylpyrazole-4-carboxylic acid?
The IUPAC name of 1-benzyl-5-ethylpyrazole-4-carboxylic acid (CID 28532236) is 1-benzyl-5-ethylpyrazole-4-carboxylic acid.
What is the SMILES notation for 1-benzyl-5-ethylpyrazole-4-carboxylic acid?
The canonical SMILES for 1-benzyl-5-ethylpyrazole-4-carboxylic acid is CCc1c(C(=O)O)cnn1Cc1ccccc1.
What is the InChIKey of 1-benzyl-5-ethylpyrazole-4-carboxylic acid?
The InChIKey is OGSXKBZCTOTDTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2/c1-2-12-11(13(16)17)8-14-15(12)9-10-6-4-3-5-7-10/h3-8H,2,9H2,1H3,(H,16,17).
What are the key properties of 1-benzyl-5-ethylpyrazole-4-carboxylic acid?
1-benzyl-5-ethylpyrazole-4-carboxylic acid has a molecular weight of 230.27 g/mol, XLogP of 2.19, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-ethylpyrazole-4-carboxylic acid is sourced from PubChem (CID 28532236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).