2-fluoro-5-(1-methylpyrazol-4-yl)benzoic acid

C11H9FN2O2 — CID 39826399

IUPAC2-fluoro-5-(1-methylpyrazol-4-yl)benzoic acid
SMILESCn1cc(-c2ccc(F)c(C(=O)O)c2)cn1
InChIInChI=1S/C11H9FN2O2/c1-14-6-8(5-13-14)7-2-3-10(12)9(4-7)11(15)16/h2-6H,1H3,(H,15,16)
InChIKeyXDMCZHXKRGOPBI-UHFFFAOYSA-N
MW220.20 g/mol
LogP1.92
Rot. Bonds2

About 2-fluoro-5-(1-methylpyrazol-4-yl)benzoic acid

2-fluoro-5-(1-methylpyrazol-4-yl)benzoic acid (PubChem CID 39826399) has the molecular formula C11H9FN2O2 and a molecular weight of 220.20 g/mol. Its IUPAC name is 2-fluoro-5-(1-methylpyrazol-4-yl)benzoic acid.

Molecular Properties

Compound Name2-fluoro-5-(1-methylpyrazol-4-yl)benzoic acid
PubChem CID39826399
Molecular FormulaC11H9FN2O2
Molecular Weight220.20 g/mol
Exact Mass220.06
IUPAC Name2-fluoro-5-(1-methylpyrazol-4-yl)benzoic acid
SMILESCn1cc(-c2ccc(F)c(C(=O)O)c2)cn1
InChIInChI=1S/C11H9FN2O2/c1-14-6-8(5-13-14)7-2-3-10(12)9(4-7)11(15)16/h2-6H,1H3,(H,15,16)
InChIKeyXDMCZHXKRGOPBI-UHFFFAOYSA-N
XLogP1.92
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.20
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-(1-methylpyrazol-4-yl)benzoic acid?
The IUPAC name of 2-fluoro-5-(1-methylpyrazol-4-yl)benzoic acid (CID 39826399) is 2-fluoro-5-(1-methylpyrazol-4-yl)benzoic acid.
What is the SMILES notation for 2-fluoro-5-(1-methylpyrazol-4-yl)benzoic acid?
The canonical SMILES for 2-fluoro-5-(1-methylpyrazol-4-yl)benzoic acid is Cn1cc(-c2ccc(F)c(C(=O)O)c2)cn1.
What is the InChIKey of 2-fluoro-5-(1-methylpyrazol-4-yl)benzoic acid?
The InChIKey is XDMCZHXKRGOPBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9FN2O2/c1-14-6-8(5-13-14)7-2-3-10(12)9(4-7)11(15)16/h2-6H,1H3,(H,15,16).
What are the key properties of 2-fluoro-5-(1-methylpyrazol-4-yl)benzoic acid?
2-fluoro-5-(1-methylpyrazol-4-yl)benzoic acid has a molecular weight of 220.20 g/mol, XLogP of 1.92, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-(1-methylpyrazol-4-yl)benzoic acid is sourced from PubChem (CID 39826399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).