2-fluoro-3-(1-methylpyrazol-4-yl)propanoic acid

C7H9FN2O2 — CID 81358603

IUPAC2-fluoro-3-(1-methylpyrazol-4-yl)propanoic acid
SMILESCn1cc(CC(F)C(=O)O)cn1
InChIInChI=1S/C7H9FN2O2/c1-10-4-5(3-9-10)2-6(8)7(11)12/h3-4,6H,2H2,1H3,(H,11,12)
InChIKeyVSRXQCAORJAZBC-UHFFFAOYSA-N
MW172.16 g/mol
LogP0.39
Rot. Bonds3

About 2-fluoro-3-(1-methylpyrazol-4-yl)propanoic acid

2-fluoro-3-(1-methylpyrazol-4-yl)propanoic acid (PubChem CID 81358603) has the molecular formula C7H9FN2O2 and a molecular weight of 172.16 g/mol. Its IUPAC name is 2-fluoro-3-(1-methylpyrazol-4-yl)propanoic acid.

Molecular Properties

Compound Name2-fluoro-3-(1-methylpyrazol-4-yl)propanoic acid
PubChem CID81358603
Molecular FormulaC7H9FN2O2
Molecular Weight172.16 g/mol
Exact Mass172.06
IUPAC Name2-fluoro-3-(1-methylpyrazol-4-yl)propanoic acid
SMILESCn1cc(CC(F)C(=O)O)cn1
InChIInChI=1S/C7H9FN2O2/c1-10-4-5(3-9-10)2-6(8)7(11)12/h3-4,6H,2H2,1H3,(H,11,12)
InChIKeyVSRXQCAORJAZBC-UHFFFAOYSA-N
XLogP0.39
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.16
LogP ≤ 50.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-(1-methylpyrazol-4-yl)propanoic acid?
The IUPAC name of 2-fluoro-3-(1-methylpyrazol-4-yl)propanoic acid (CID 81358603) is 2-fluoro-3-(1-methylpyrazol-4-yl)propanoic acid.
What is the SMILES notation for 2-fluoro-3-(1-methylpyrazol-4-yl)propanoic acid?
The canonical SMILES for 2-fluoro-3-(1-methylpyrazol-4-yl)propanoic acid is Cn1cc(CC(F)C(=O)O)cn1.
What is the InChIKey of 2-fluoro-3-(1-methylpyrazol-4-yl)propanoic acid?
The InChIKey is VSRXQCAORJAZBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9FN2O2/c1-10-4-5(3-9-10)2-6(8)7(11)12/h3-4,6H,2H2,1H3,(H,11,12).
What are the key properties of 2-fluoro-3-(1-methylpyrazol-4-yl)propanoic acid?
2-fluoro-3-(1-methylpyrazol-4-yl)propanoic acid has a molecular weight of 172.16 g/mol, XLogP of 0.39, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-(1-methylpyrazol-4-yl)propanoic acid is sourced from PubChem (CID 81358603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).