4-fluoro-1-propan-2-ylpyrazole-5-carboxylic acid

C7H9FN2O2 — CID 58356341

IUPAC4-fluoro-1-propan-2-ylpyrazole-5-carboxylic acid
SMILESCC(C)n1ncc(F)c1C(=O)O
InChIInChI=1S/C7H9FN2O2/c1-4(2)10-6(7(11)12)5(8)3-9-10/h3-4H,1-2H3,(H,11,12)
InChIKeyJQISSORYGWTWPH-UHFFFAOYSA-N
MW172.16 g/mol
LogP1.30
Rot. Bonds2

About 4-fluoro-1-propan-2-ylpyrazole-5-carboxylic acid

4-fluoro-1-propan-2-ylpyrazole-5-carboxylic acid (PubChem CID 58356341) has the molecular formula C7H9FN2O2 and a molecular weight of 172.16 g/mol. Its IUPAC name is 4-fluoro-1-propan-2-ylpyrazole-5-carboxylic acid.

Molecular Properties

Compound Name4-fluoro-1-propan-2-ylpyrazole-5-carboxylic acid
PubChem CID58356341
Molecular FormulaC7H9FN2O2
Molecular Weight172.16 g/mol
Exact Mass172.06
IUPAC Name4-fluoro-1-propan-2-ylpyrazole-5-carboxylic acid
SMILESCC(C)n1ncc(F)c1C(=O)O
InChIInChI=1S/C7H9FN2O2/c1-4(2)10-6(7(11)12)5(8)3-9-10/h3-4H,1-2H3,(H,11,12)
InChIKeyJQISSORYGWTWPH-UHFFFAOYSA-N
XLogP1.30
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.16
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-1-propan-2-ylpyrazole-5-carboxylic acid?
The IUPAC name of 4-fluoro-1-propan-2-ylpyrazole-5-carboxylic acid (CID 58356341) is 4-fluoro-1-propan-2-ylpyrazole-5-carboxylic acid.
What is the SMILES notation for 4-fluoro-1-propan-2-ylpyrazole-5-carboxylic acid?
The canonical SMILES for 4-fluoro-1-propan-2-ylpyrazole-5-carboxylic acid is CC(C)n1ncc(F)c1C(=O)O.
What is the InChIKey of 4-fluoro-1-propan-2-ylpyrazole-5-carboxylic acid?
The InChIKey is JQISSORYGWTWPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9FN2O2/c1-4(2)10-6(7(11)12)5(8)3-9-10/h3-4H,1-2H3,(H,11,12).
What are the key properties of 4-fluoro-1-propan-2-ylpyrazole-5-carboxylic acid?
4-fluoro-1-propan-2-ylpyrazole-5-carboxylic acid has a molecular weight of 172.16 g/mol, XLogP of 1.30, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-1-propan-2-ylpyrazole-5-carboxylic acid is sourced from PubChem (CID 58356341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).