2-fluoro-3-(2-methylpyrazol-3-yl)butanoic acid

C8H11FN2O2 — CID 130820111

IUPAC2-fluoro-3-(2-methylpyrazol-3-yl)butanoic acid
SMILESCC(c1ccnn1C)C(F)C(=O)O
InChIInChI=1S/C8H11FN2O2/c1-5(7(9)8(12)13)6-3-4-10-11(6)2/h3-5,7H,1-2H3,(H,12,13)
InChIKeyWCDRPHHXWDUVGU-UHFFFAOYSA-N
MW186.19 g/mol
LogP0.95
Rot. Bonds3

About 2-fluoro-3-(2-methylpyrazol-3-yl)butanoic acid

2-fluoro-3-(2-methylpyrazol-3-yl)butanoic acid (PubChem CID 130820111) has the molecular formula C8H11FN2O2 and a molecular weight of 186.19 g/mol. Its IUPAC name is 2-fluoro-3-(2-methylpyrazol-3-yl)butanoic acid.

Molecular Properties

Compound Name2-fluoro-3-(2-methylpyrazol-3-yl)butanoic acid
PubChem CID130820111
Molecular FormulaC8H11FN2O2
Molecular Weight186.19 g/mol
Exact Mass186.08
IUPAC Name2-fluoro-3-(2-methylpyrazol-3-yl)butanoic acid
SMILESCC(c1ccnn1C)C(F)C(=O)O
InChIInChI=1S/C8H11FN2O2/c1-5(7(9)8(12)13)6-3-4-10-11(6)2/h3-5,7H,1-2H3,(H,12,13)
InChIKeyWCDRPHHXWDUVGU-UHFFFAOYSA-N
XLogP0.95
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.19
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-(2-methylpyrazol-3-yl)butanoic acid?
The IUPAC name of 2-fluoro-3-(2-methylpyrazol-3-yl)butanoic acid (CID 130820111) is 2-fluoro-3-(2-methylpyrazol-3-yl)butanoic acid.
What is the SMILES notation for 2-fluoro-3-(2-methylpyrazol-3-yl)butanoic acid?
The canonical SMILES for 2-fluoro-3-(2-methylpyrazol-3-yl)butanoic acid is CC(c1ccnn1C)C(F)C(=O)O.
What is the InChIKey of 2-fluoro-3-(2-methylpyrazol-3-yl)butanoic acid?
The InChIKey is WCDRPHHXWDUVGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11FN2O2/c1-5(7(9)8(12)13)6-3-4-10-11(6)2/h3-5,7H,1-2H3,(H,12,13).
What are the key properties of 2-fluoro-3-(2-methylpyrazol-3-yl)butanoic acid?
2-fluoro-3-(2-methylpyrazol-3-yl)butanoic acid has a molecular weight of 186.19 g/mol, XLogP of 0.95, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-(2-methylpyrazol-3-yl)butanoic acid is sourced from PubChem (CID 130820111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).