3-fluoro-3-(1H-pyrazol-4-yl)butanoic acid

C7H9FN2O2 — CID 83816348

IUPAC3-fluoro-3-(1H-pyrazol-4-yl)butanoic acid
SMILESCC(F)(CC(=O)O)c1cn[nH]c1
InChIInChI=1S/C7H9FN2O2/c1-7(8,2-6(11)12)5-3-9-10-4-5/h3-4H,2H2,1H3,(H,9,10)(H,11,12)
InChIKeyZVCAMGMJTSMXLX-UHFFFAOYSA-N
MW172.16 g/mol
LogP1.07
Rot. Bonds3

About 3-fluoro-3-(1H-pyrazol-4-yl)butanoic acid

3-fluoro-3-(1H-pyrazol-4-yl)butanoic acid (PubChem CID 83816348) has the molecular formula C7H9FN2O2 and a molecular weight of 172.16 g/mol. Its IUPAC name is 3-fluoro-3-(1H-pyrazol-4-yl)butanoic acid.

Molecular Properties

Compound Name3-fluoro-3-(1H-pyrazol-4-yl)butanoic acid
PubChem CID83816348
Molecular FormulaC7H9FN2O2
Molecular Weight172.16 g/mol
Exact Mass172.06
IUPAC Name3-fluoro-3-(1H-pyrazol-4-yl)butanoic acid
SMILESCC(F)(CC(=O)O)c1cn[nH]c1
InChIInChI=1S/C7H9FN2O2/c1-7(8,2-6(11)12)5-3-9-10-4-5/h3-4H,2H2,1H3,(H,9,10)(H,11,12)
InChIKeyZVCAMGMJTSMXLX-UHFFFAOYSA-N
XLogP1.07
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.16
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-3-(1H-pyrazol-4-yl)butanoic acid?
The IUPAC name of 3-fluoro-3-(1H-pyrazol-4-yl)butanoic acid (CID 83816348) is 3-fluoro-3-(1H-pyrazol-4-yl)butanoic acid.
What is the SMILES notation for 3-fluoro-3-(1H-pyrazol-4-yl)butanoic acid?
The canonical SMILES for 3-fluoro-3-(1H-pyrazol-4-yl)butanoic acid is CC(F)(CC(=O)O)c1cn[nH]c1.
What is the InChIKey of 3-fluoro-3-(1H-pyrazol-4-yl)butanoic acid?
The InChIKey is ZVCAMGMJTSMXLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9FN2O2/c1-7(8,2-6(11)12)5-3-9-10-4-5/h3-4H,2H2,1H3,(H,9,10)(H,11,12).
What are the key properties of 3-fluoro-3-(1H-pyrazol-4-yl)butanoic acid?
3-fluoro-3-(1H-pyrazol-4-yl)butanoic acid has a molecular weight of 172.16 g/mol, XLogP of 1.07, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-3-(1H-pyrazol-4-yl)butanoic acid is sourced from PubChem (CID 83816348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).