3-fluoro-1-(1-phenylethyl)pyrazole-5-carboxylic acid

C12H11FN2O2 — CID 155893876

IUPAC3-fluoro-1-(1-phenylethyl)pyrazole-5-carboxylic acid
SMILESCC(c1ccccc1)n1nc(F)cc1C(=O)O
InChIInChI=1S/C12H11FN2O2/c1-8(9-5-3-2-4-6-9)15-10(12(16)17)7-11(13)14-15/h2-8H,1H3,(H,16,17)
InChIKeyMBOHTJGCUJNFQS-UHFFFAOYSA-N
MW234.23 g/mol
LogP2.33
Rot. Bonds3

About 3-fluoro-1-(1-phenylethyl)pyrazole-5-carboxylic acid

3-fluoro-1-(1-phenylethyl)pyrazole-5-carboxylic acid (PubChem CID 155893876) has the molecular formula C12H11FN2O2 and a molecular weight of 234.23 g/mol. Its IUPAC name is 3-fluoro-1-(1-phenylethyl)pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-fluoro-1-(1-phenylethyl)pyrazole-5-carboxylic acid
PubChem CID155893876
Molecular FormulaC12H11FN2O2
Molecular Weight234.23 g/mol
Exact Mass234.08
IUPAC Name3-fluoro-1-(1-phenylethyl)pyrazole-5-carboxylic acid
SMILESCC(c1ccccc1)n1nc(F)cc1C(=O)O
InChIInChI=1S/C12H11FN2O2/c1-8(9-5-3-2-4-6-9)15-10(12(16)17)7-11(13)14-15/h2-8H,1H3,(H,16,17)
InChIKeyMBOHTJGCUJNFQS-UHFFFAOYSA-N
XLogP2.33
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.23
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-1-(1-phenylethyl)pyrazole-5-carboxylic acid?
The IUPAC name of 3-fluoro-1-(1-phenylethyl)pyrazole-5-carboxylic acid (CID 155893876) is 3-fluoro-1-(1-phenylethyl)pyrazole-5-carboxylic acid.
What is the SMILES notation for 3-fluoro-1-(1-phenylethyl)pyrazole-5-carboxylic acid?
The canonical SMILES for 3-fluoro-1-(1-phenylethyl)pyrazole-5-carboxylic acid is CC(c1ccccc1)n1nc(F)cc1C(=O)O.
What is the InChIKey of 3-fluoro-1-(1-phenylethyl)pyrazole-5-carboxylic acid?
The InChIKey is MBOHTJGCUJNFQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN2O2/c1-8(9-5-3-2-4-6-9)15-10(12(16)17)7-11(13)14-15/h2-8H,1H3,(H,16,17).
What are the key properties of 3-fluoro-1-(1-phenylethyl)pyrazole-5-carboxylic acid?
3-fluoro-1-(1-phenylethyl)pyrazole-5-carboxylic acid has a molecular weight of 234.23 g/mol, XLogP of 2.33, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-1-(1-phenylethyl)pyrazole-5-carboxylic acid is sourced from PubChem (CID 155893876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).