4-ethyl-1-methyl-5-phenylpyrazole-3-carboxylic acid

C13H14N2O2 — CID 105488015

IUPAC4-ethyl-1-methyl-5-phenylpyrazole-3-carboxylic acid
SMILESCCc1c(C(=O)O)nn(C)c1-c1ccccc1
InChIInChI=1S/C13H14N2O2/c1-3-10-11(13(16)17)14-15(2)12(10)9-7-5-4-6-8-9/h4-8H,3H2,1-2H3,(H,16,17)
InChIKeyQUGLNWLLPQMDOM-UHFFFAOYSA-N
MW230.27 g/mol
LogP2.35
Rot. Bonds3

About 4-ethyl-1-methyl-5-phenylpyrazole-3-carboxylic acid

4-ethyl-1-methyl-5-phenylpyrazole-3-carboxylic acid (PubChem CID 105488015) has the molecular formula C13H14N2O2 and a molecular weight of 230.27 g/mol. Its IUPAC name is 4-ethyl-1-methyl-5-phenylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name4-ethyl-1-methyl-5-phenylpyrazole-3-carboxylic acid
PubChem CID105488015
Molecular FormulaC13H14N2O2
Molecular Weight230.27 g/mol
Exact Mass230.11
IUPAC Name4-ethyl-1-methyl-5-phenylpyrazole-3-carboxylic acid
SMILESCCc1c(C(=O)O)nn(C)c1-c1ccccc1
InChIInChI=1S/C13H14N2O2/c1-3-10-11(13(16)17)14-15(2)12(10)9-7-5-4-6-8-9/h4-8H,3H2,1-2H3,(H,16,17)
InChIKeyQUGLNWLLPQMDOM-UHFFFAOYSA-N
XLogP2.35
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-1-methyl-5-phenylpyrazole-3-carboxylic acid?
The IUPAC name of 4-ethyl-1-methyl-5-phenylpyrazole-3-carboxylic acid (CID 105488015) is 4-ethyl-1-methyl-5-phenylpyrazole-3-carboxylic acid.
What is the SMILES notation for 4-ethyl-1-methyl-5-phenylpyrazole-3-carboxylic acid?
The canonical SMILES for 4-ethyl-1-methyl-5-phenylpyrazole-3-carboxylic acid is CCc1c(C(=O)O)nn(C)c1-c1ccccc1.
What is the InChIKey of 4-ethyl-1-methyl-5-phenylpyrazole-3-carboxylic acid?
The InChIKey is QUGLNWLLPQMDOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2/c1-3-10-11(13(16)17)14-15(2)12(10)9-7-5-4-6-8-9/h4-8H,3H2,1-2H3,(H,16,17).
What are the key properties of 4-ethyl-1-methyl-5-phenylpyrazole-3-carboxylic acid?
4-ethyl-1-methyl-5-phenylpyrazole-3-carboxylic acid has a molecular weight of 230.27 g/mol, XLogP of 2.35, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-1-methyl-5-phenylpyrazole-3-carboxylic acid is sourced from PubChem (CID 105488015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).