5-ethoxy-4-(2-fluorophenyl)-1-methylpyrazole-3-carboxylic acid

C13H13FN2O3 — CID 138542814

IUPAC5-ethoxy-4-(2-fluorophenyl)-1-methylpyrazole-3-carboxylic acid
SMILESCCOc1c(-c2ccccc2F)c(C(=O)O)nn1C
InChIInChI=1S/C13H13FN2O3/c1-3-19-12-10(8-6-4-5-7-9(8)14)11(13(17)18)15-16(12)2/h4-7H,3H2,1-2H3,(H,17,18)
InChIKeyOUPKKLUKFHQZSE-UHFFFAOYSA-N
MW264.26 g/mol
LogP2.32
Rot. Bonds4

About 5-ethoxy-4-(2-fluorophenyl)-1-methylpyrazole-3-carboxylic acid

5-ethoxy-4-(2-fluorophenyl)-1-methylpyrazole-3-carboxylic acid (PubChem CID 138542814) has the molecular formula C13H13FN2O3 and a molecular weight of 264.26 g/mol. Its IUPAC name is 5-ethoxy-4-(2-fluorophenyl)-1-methylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-ethoxy-4-(2-fluorophenyl)-1-methylpyrazole-3-carboxylic acid
PubChem CID138542814
Molecular FormulaC13H13FN2O3
Molecular Weight264.26 g/mol
Exact Mass264.09
IUPAC Name5-ethoxy-4-(2-fluorophenyl)-1-methylpyrazole-3-carboxylic acid
SMILESCCOc1c(-c2ccccc2F)c(C(=O)O)nn1C
InChIInChI=1S/C13H13FN2O3/c1-3-19-12-10(8-6-4-5-7-9(8)14)11(13(17)18)15-16(12)2/h4-7H,3H2,1-2H3,(H,17,18)
InChIKeyOUPKKLUKFHQZSE-UHFFFAOYSA-N
XLogP2.32
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.26
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-ethoxy-4-(2-fluorophenyl)-1-methylpyrazole-3-carboxylic acid?
The IUPAC name of 5-ethoxy-4-(2-fluorophenyl)-1-methylpyrazole-3-carboxylic acid (CID 138542814) is 5-ethoxy-4-(2-fluorophenyl)-1-methylpyrazole-3-carboxylic acid.
What is the SMILES notation for 5-ethoxy-4-(2-fluorophenyl)-1-methylpyrazole-3-carboxylic acid?
The canonical SMILES for 5-ethoxy-4-(2-fluorophenyl)-1-methylpyrazole-3-carboxylic acid is CCOc1c(-c2ccccc2F)c(C(=O)O)nn1C.
What is the InChIKey of 5-ethoxy-4-(2-fluorophenyl)-1-methylpyrazole-3-carboxylic acid?
The InChIKey is OUPKKLUKFHQZSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2O3/c1-3-19-12-10(8-6-4-5-7-9(8)14)11(13(17)18)15-16(12)2/h4-7H,3H2,1-2H3,(H,17,18).
What are the key properties of 5-ethoxy-4-(2-fluorophenyl)-1-methylpyrazole-3-carboxylic acid?
5-ethoxy-4-(2-fluorophenyl)-1-methylpyrazole-3-carboxylic acid has a molecular weight of 264.26 g/mol, XLogP of 2.32, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethoxy-4-(2-fluorophenyl)-1-methylpyrazole-3-carboxylic acid is sourced from PubChem (CID 138542814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).