3-ethyl-1-(4-fluorophenyl)-2-methyl-5-oxopyrazole-4-carboxylic acid

C13H13FN2O3 — CID 58158597

IUPAC3-ethyl-1-(4-fluorophenyl)-2-methyl-5-oxopyrazole-4-carboxylic acid
SMILESCCc1c(C(=O)O)c(=O)n(-c2ccc(F)cc2)n1C
InChIInChI=1S/C13H13FN2O3/c1-3-10-11(13(18)19)12(17)16(15(10)2)9-6-4-8(14)5-7-9/h4-7H,3H2,1-2H3,(H,18,19)
InChIKeyONABLJUPYGIGMI-UHFFFAOYSA-N
MW264.26 g/mol
LogP1.58
Rot. Bonds3

About 3-ethyl-1-(4-fluorophenyl)-2-methyl-5-oxopyrazole-4-carboxylic acid

3-ethyl-1-(4-fluorophenyl)-2-methyl-5-oxopyrazole-4-carboxylic acid (PubChem CID 58158597) has the molecular formula C13H13FN2O3 and a molecular weight of 264.26 g/mol. Its IUPAC name is 3-ethyl-1-(4-fluorophenyl)-2-methyl-5-oxopyrazole-4-carboxylic acid.

Molecular Properties

Compound Name3-ethyl-1-(4-fluorophenyl)-2-methyl-5-oxopyrazole-4-carboxylic acid
PubChem CID58158597
Molecular FormulaC13H13FN2O3
Molecular Weight264.26 g/mol
Exact Mass264.09
IUPAC Name3-ethyl-1-(4-fluorophenyl)-2-methyl-5-oxopyrazole-4-carboxylic acid
SMILESCCc1c(C(=O)O)c(=O)n(-c2ccc(F)cc2)n1C
InChIInChI=1S/C13H13FN2O3/c1-3-10-11(13(18)19)12(17)16(15(10)2)9-6-4-8(14)5-7-9/h4-7H,3H2,1-2H3,(H,18,19)
InChIKeyONABLJUPYGIGMI-UHFFFAOYSA-N
XLogP1.58
TPSA64.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.26
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-(4-fluorophenyl)-2-methyl-5-oxopyrazole-4-carboxylic acid?
The IUPAC name of 3-ethyl-1-(4-fluorophenyl)-2-methyl-5-oxopyrazole-4-carboxylic acid (CID 58158597) is 3-ethyl-1-(4-fluorophenyl)-2-methyl-5-oxopyrazole-4-carboxylic acid.
What is the SMILES notation for 3-ethyl-1-(4-fluorophenyl)-2-methyl-5-oxopyrazole-4-carboxylic acid?
The canonical SMILES for 3-ethyl-1-(4-fluorophenyl)-2-methyl-5-oxopyrazole-4-carboxylic acid is CCc1c(C(=O)O)c(=O)n(-c2ccc(F)cc2)n1C.
What is the InChIKey of 3-ethyl-1-(4-fluorophenyl)-2-methyl-5-oxopyrazole-4-carboxylic acid?
The InChIKey is ONABLJUPYGIGMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2O3/c1-3-10-11(13(18)19)12(17)16(15(10)2)9-6-4-8(14)5-7-9/h4-7H,3H2,1-2H3,(H,18,19).
What are the key properties of 3-ethyl-1-(4-fluorophenyl)-2-methyl-5-oxopyrazole-4-carboxylic acid?
3-ethyl-1-(4-fluorophenyl)-2-methyl-5-oxopyrazole-4-carboxylic acid has a molecular weight of 264.26 g/mol, XLogP of 1.58, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-(4-fluorophenyl)-2-methyl-5-oxopyrazole-4-carboxylic acid is sourced from PubChem (CID 58158597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).