3-fluoro-5-prop-2-enyl-1H-pyrazole-4-carboxylic acid

C7H7FN2O2 — CID 67274447

IUPAC3-fluoro-5-prop-2-enyl-1H-pyrazole-4-carboxylic acid
SMILESC=CCc1[nH]nc(F)c1C(=O)O
InChIInChI=1S/C7H7FN2O2/c1-2-3-4-5(7(11)12)6(8)10-9-4/h2H,1,3H2,(H,9,10)(H,11,12)
InChIKeyUXKWXTXPSJNPQV-UHFFFAOYSA-N
MW170.14 g/mol
LogP0.98
Rot. Bonds3

About 3-fluoro-5-prop-2-enyl-1H-pyrazole-4-carboxylic acid

3-fluoro-5-prop-2-enyl-1H-pyrazole-4-carboxylic acid (PubChem CID 67274447) has the molecular formula C7H7FN2O2 and a molecular weight of 170.14 g/mol. Its IUPAC name is 3-fluoro-5-prop-2-enyl-1H-pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name3-fluoro-5-prop-2-enyl-1H-pyrazole-4-carboxylic acid
PubChem CID67274447
Molecular FormulaC7H7FN2O2
Molecular Weight170.14 g/mol
Exact Mass170.05
IUPAC Name3-fluoro-5-prop-2-enyl-1H-pyrazole-4-carboxylic acid
SMILESC=CCc1[nH]nc(F)c1C(=O)O
InChIInChI=1S/C7H7FN2O2/c1-2-3-4-5(7(11)12)6(8)10-9-4/h2H,1,3H2,(H,9,10)(H,11,12)
InChIKeyUXKWXTXPSJNPQV-UHFFFAOYSA-N
XLogP0.98
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.14
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-prop-2-enyl-1H-pyrazole-4-carboxylic acid?
The IUPAC name of 3-fluoro-5-prop-2-enyl-1H-pyrazole-4-carboxylic acid (CID 67274447) is 3-fluoro-5-prop-2-enyl-1H-pyrazole-4-carboxylic acid.
What is the SMILES notation for 3-fluoro-5-prop-2-enyl-1H-pyrazole-4-carboxylic acid?
The canonical SMILES for 3-fluoro-5-prop-2-enyl-1H-pyrazole-4-carboxylic acid is C=CCc1[nH]nc(F)c1C(=O)O.
What is the InChIKey of 3-fluoro-5-prop-2-enyl-1H-pyrazole-4-carboxylic acid?
The InChIKey is UXKWXTXPSJNPQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7FN2O2/c1-2-3-4-5(7(11)12)6(8)10-9-4/h2H,1,3H2,(H,9,10)(H,11,12).
What are the key properties of 3-fluoro-5-prop-2-enyl-1H-pyrazole-4-carboxylic acid?
3-fluoro-5-prop-2-enyl-1H-pyrazole-4-carboxylic acid has a molecular weight of 170.14 g/mol, XLogP of 0.98, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-prop-2-enyl-1H-pyrazole-4-carboxylic acid is sourced from PubChem (CID 67274447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).