5-fluoro-2-(1,3,5-trimethylpyrazol-4-yl)benzoic acid

C13H13FN2O2 — CID 54912431

IUPAC5-fluoro-2-(1,3,5-trimethylpyrazol-4-yl)benzoic acid
SMILESCc1nn(C)c(C)c1-c1ccc(F)cc1C(=O)O
InChIInChI=1S/C13H13FN2O2/c1-7-12(8(2)16(3)15-7)10-5-4-9(14)6-11(10)13(17)18/h4-6H,1-3H3,(H,17,18)
InChIKeyBKHKBIPPZAERIW-UHFFFAOYSA-N
MW248.26 g/mol
LogP2.54
Rot. Bonds2

About 5-fluoro-2-(1,3,5-trimethylpyrazol-4-yl)benzoic acid

5-fluoro-2-(1,3,5-trimethylpyrazol-4-yl)benzoic acid (PubChem CID 54912431) has the molecular formula C13H13FN2O2 and a molecular weight of 248.26 g/mol. Its IUPAC name is 5-fluoro-2-(1,3,5-trimethylpyrazol-4-yl)benzoic acid.

Molecular Properties

Compound Name5-fluoro-2-(1,3,5-trimethylpyrazol-4-yl)benzoic acid
PubChem CID54912431
Molecular FormulaC13H13FN2O2
Molecular Weight248.26 g/mol
Exact Mass248.10
IUPAC Name5-fluoro-2-(1,3,5-trimethylpyrazol-4-yl)benzoic acid
SMILESCc1nn(C)c(C)c1-c1ccc(F)cc1C(=O)O
InChIInChI=1S/C13H13FN2O2/c1-7-12(8(2)16(3)15-7)10-5-4-9(14)6-11(10)13(17)18/h4-6H,1-3H3,(H,17,18)
InChIKeyBKHKBIPPZAERIW-UHFFFAOYSA-N
XLogP2.54
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.26
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-(1,3,5-trimethylpyrazol-4-yl)benzoic acid?
The IUPAC name of 5-fluoro-2-(1,3,5-trimethylpyrazol-4-yl)benzoic acid (CID 54912431) is 5-fluoro-2-(1,3,5-trimethylpyrazol-4-yl)benzoic acid.
What is the SMILES notation for 5-fluoro-2-(1,3,5-trimethylpyrazol-4-yl)benzoic acid?
The canonical SMILES for 5-fluoro-2-(1,3,5-trimethylpyrazol-4-yl)benzoic acid is Cc1nn(C)c(C)c1-c1ccc(F)cc1C(=O)O.
What is the InChIKey of 5-fluoro-2-(1,3,5-trimethylpyrazol-4-yl)benzoic acid?
The InChIKey is BKHKBIPPZAERIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2O2/c1-7-12(8(2)16(3)15-7)10-5-4-9(14)6-11(10)13(17)18/h4-6H,1-3H3,(H,17,18).
What are the key properties of 5-fluoro-2-(1,3,5-trimethylpyrazol-4-yl)benzoic acid?
5-fluoro-2-(1,3,5-trimethylpyrazol-4-yl)benzoic acid has a molecular weight of 248.26 g/mol, XLogP of 2.54, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-(1,3,5-trimethylpyrazol-4-yl)benzoic acid is sourced from PubChem (CID 54912431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).