2-(3-fluoro-4-iodopyrazol-1-yl)butanoic acid

C7H8FIN2O2 — CID 164664719

IUPAC2-(3-fluoro-4-iodopyrazol-1-yl)butanoic acid
SMILESCCC(C(=O)O)n1cc(I)c(F)n1
InChIInChI=1S/C7H8FIN2O2/c1-2-5(7(12)13)11-3-4(9)6(8)10-11/h3,5H,2H2,1H3,(H,12,13)
InChIKeyRXYZTPQQGBVTMV-UHFFFAOYSA-N
MW298.06 g/mol
LogP1.66
Rot. Bonds3

About 2-(3-fluoro-4-iodopyrazol-1-yl)butanoic acid

2-(3-fluoro-4-iodopyrazol-1-yl)butanoic acid (PubChem CID 164664719) has the molecular formula C7H8FIN2O2 and a molecular weight of 298.06 g/mol. Its IUPAC name is 2-(3-fluoro-4-iodopyrazol-1-yl)butanoic acid.

Molecular Properties

Compound Name2-(3-fluoro-4-iodopyrazol-1-yl)butanoic acid
PubChem CID164664719
Molecular FormulaC7H8FIN2O2
Molecular Weight298.06 g/mol
Exact Mass297.96
IUPAC Name2-(3-fluoro-4-iodopyrazol-1-yl)butanoic acid
SMILESCCC(C(=O)O)n1cc(I)c(F)n1
InChIInChI=1S/C7H8FIN2O2/c1-2-5(7(12)13)11-3-4(9)6(8)10-11/h3,5H,2H2,1H3,(H,12,13)
InChIKeyRXYZTPQQGBVTMV-UHFFFAOYSA-N
XLogP1.66
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.06
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoro-4-iodopyrazol-1-yl)butanoic acid?
The IUPAC name of 2-(3-fluoro-4-iodopyrazol-1-yl)butanoic acid (CID 164664719) is 2-(3-fluoro-4-iodopyrazol-1-yl)butanoic acid.
What is the SMILES notation for 2-(3-fluoro-4-iodopyrazol-1-yl)butanoic acid?
The canonical SMILES for 2-(3-fluoro-4-iodopyrazol-1-yl)butanoic acid is CCC(C(=O)O)n1cc(I)c(F)n1.
What is the InChIKey of 2-(3-fluoro-4-iodopyrazol-1-yl)butanoic acid?
The InChIKey is RXYZTPQQGBVTMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8FIN2O2/c1-2-5(7(12)13)11-3-4(9)6(8)10-11/h3,5H,2H2,1H3,(H,12,13).
What are the key properties of 2-(3-fluoro-4-iodopyrazol-1-yl)butanoic acid?
2-(3-fluoro-4-iodopyrazol-1-yl)butanoic acid has a molecular weight of 298.06 g/mol, XLogP of 1.66, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoro-4-iodopyrazol-1-yl)butanoic acid is sourced from PubChem (CID 164664719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).