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

C12H12N2O3 — CID 23337906

IUPAC5-methoxy-3-methyl-1-phenylpyrazole-4-carboxylic acid
SMILESCOc1c(C(=O)O)c(C)nn1-c1ccccc1
InChIInChI=1S/C12H12N2O3/c1-8-10(12(15)16)11(17-2)14(13-8)9-6-4-3-5-7-9/h3-7H,1-2H3,(H,15,16)
InChIKeyJTIRKAYPEZWXEO-UHFFFAOYSA-N
MW232.24 g/mol
LogP1.89
Rot. Bonds3

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

5-methoxy-3-methyl-1-phenylpyrazole-4-carboxylic acid (PubChem CID 23337906) has the molecular formula C12H12N2O3 and a molecular weight of 232.24 g/mol. Its IUPAC name is 5-methoxy-3-methyl-1-phenylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-methoxy-3-methyl-1-phenylpyrazole-4-carboxylic acid
PubChem CID23337906
Molecular FormulaC12H12N2O3
Molecular Weight232.24 g/mol
Exact Mass232.08
IUPAC Name5-methoxy-3-methyl-1-phenylpyrazole-4-carboxylic acid
SMILESCOc1c(C(=O)O)c(C)nn1-c1ccccc1
InChIInChI=1S/C12H12N2O3/c1-8-10(12(15)16)11(17-2)14(13-8)9-6-4-3-5-7-9/h3-7H,1-2H3,(H,15,16)
InChIKeyJTIRKAYPEZWXEO-UHFFFAOYSA-N
XLogP1.89
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-methoxy-3-methyl-1-phenylpyrazole-4-carboxylic acid?
The IUPAC name of 5-methoxy-3-methyl-1-phenylpyrazole-4-carboxylic acid (CID 23337906) is 5-methoxy-3-methyl-1-phenylpyrazole-4-carboxylic acid.
What is the SMILES notation for 5-methoxy-3-methyl-1-phenylpyrazole-4-carboxylic acid?
The canonical SMILES for 5-methoxy-3-methyl-1-phenylpyrazole-4-carboxylic acid is COc1c(C(=O)O)c(C)nn1-c1ccccc1.
What is the InChIKey of 5-methoxy-3-methyl-1-phenylpyrazole-4-carboxylic acid?
The InChIKey is JTIRKAYPEZWXEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3/c1-8-10(12(15)16)11(17-2)14(13-8)9-6-4-3-5-7-9/h3-7H,1-2H3,(H,15,16).
What are the key properties of 5-methoxy-3-methyl-1-phenylpyrazole-4-carboxylic acid?
5-methoxy-3-methyl-1-phenylpyrazole-4-carboxylic acid has a molecular weight of 232.24 g/mol, XLogP of 1.89, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-3-methyl-1-phenylpyrazole-4-carboxylic acid is sourced from PubChem (CID 23337906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).