2-(1-ethylpyrazol-4-yl)-5-fluoro-4-methylbenzoic acid

C13H13FN2O2 — CID 172914074

IUPAC2-(1-ethylpyrazol-4-yl)-5-fluoro-4-methylbenzoic acid
SMILESCCn1cc(-c2cc(C)c(F)cc2C(=O)O)cn1
InChIInChI=1S/C13H13FN2O2/c1-3-16-7-9(6-15-16)10-4-8(2)12(14)5-11(10)13(17)18/h4-7H,3H2,1-2H3,(H,17,18)
InChIKeySHPLKPCUQHWNKQ-UHFFFAOYSA-N
MW248.26 g/mol
LogP2.72
Rot. Bonds3

About 2-(1-ethylpyrazol-4-yl)-5-fluoro-4-methylbenzoic acid

2-(1-ethylpyrazol-4-yl)-5-fluoro-4-methylbenzoic acid (PubChem CID 172914074) has the molecular formula C13H13FN2O2 and a molecular weight of 248.26 g/mol. Its IUPAC name is 2-(1-ethylpyrazol-4-yl)-5-fluoro-4-methylbenzoic acid.

Molecular Properties

Compound Name2-(1-ethylpyrazol-4-yl)-5-fluoro-4-methylbenzoic acid
PubChem CID172914074
Molecular FormulaC13H13FN2O2
Molecular Weight248.26 g/mol
Exact Mass248.10
IUPAC Name2-(1-ethylpyrazol-4-yl)-5-fluoro-4-methylbenzoic acid
SMILESCCn1cc(-c2cc(C)c(F)cc2C(=O)O)cn1
InChIInChI=1S/C13H13FN2O2/c1-3-16-7-9(6-15-16)10-4-8(2)12(14)5-11(10)13(17)18/h4-7H,3H2,1-2H3,(H,17,18)
InChIKeySHPLKPCUQHWNKQ-UHFFFAOYSA-N
XLogP2.72
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.26
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1-ethylpyrazol-4-yl)-5-fluoro-4-methylbenzoic acid?
The IUPAC name of 2-(1-ethylpyrazol-4-yl)-5-fluoro-4-methylbenzoic acid (CID 172914074) is 2-(1-ethylpyrazol-4-yl)-5-fluoro-4-methylbenzoic acid.
What is the SMILES notation for 2-(1-ethylpyrazol-4-yl)-5-fluoro-4-methylbenzoic acid?
The canonical SMILES for 2-(1-ethylpyrazol-4-yl)-5-fluoro-4-methylbenzoic acid is CCn1cc(-c2cc(C)c(F)cc2C(=O)O)cn1.
What is the InChIKey of 2-(1-ethylpyrazol-4-yl)-5-fluoro-4-methylbenzoic acid?
The InChIKey is SHPLKPCUQHWNKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2O2/c1-3-16-7-9(6-15-16)10-4-8(2)12(14)5-11(10)13(17)18/h4-7H,3H2,1-2H3,(H,17,18).
What are the key properties of 2-(1-ethylpyrazol-4-yl)-5-fluoro-4-methylbenzoic acid?
2-(1-ethylpyrazol-4-yl)-5-fluoro-4-methylbenzoic acid has a molecular weight of 248.26 g/mol, XLogP of 2.72, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-ethylpyrazol-4-yl)-5-fluoro-4-methylbenzoic acid is sourced from PubChem (CID 172914074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).