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

C7H9FN2O2 — CID 115013975

IUPAC5-fluoro-1-propan-2-ylpyrazole-4-carboxylic acid
SMILESCC(C)n1ncc(C(=O)O)c1F
InChIInChI=1S/C7H9FN2O2/c1-4(2)10-6(8)5(3-9-10)7(11)12/h3-4H,1-2H3,(H,11,12)
InChIKeyMCWWNHCOEUXJLJ-UHFFFAOYSA-N
MW172.16 g/mol
LogP1.30
Rot. Bonds2

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

5-fluoro-1-propan-2-ylpyrazole-4-carboxylic acid (PubChem CID 115013975) has the molecular formula C7H9FN2O2 and a molecular weight of 172.16 g/mol. Its IUPAC name is 5-fluoro-1-propan-2-ylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-fluoro-1-propan-2-ylpyrazole-4-carboxylic acid
PubChem CID115013975
Molecular FormulaC7H9FN2O2
Molecular Weight172.16 g/mol
Exact Mass172.06
IUPAC Name5-fluoro-1-propan-2-ylpyrazole-4-carboxylic acid
SMILESCC(C)n1ncc(C(=O)O)c1F
InChIInChI=1S/C7H9FN2O2/c1-4(2)10-6(8)5(3-9-10)7(11)12/h3-4H,1-2H3,(H,11,12)
InChIKeyMCWWNHCOEUXJLJ-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 5-fluoro-1-propan-2-ylpyrazole-4-carboxylic acid?
The IUPAC name of 5-fluoro-1-propan-2-ylpyrazole-4-carboxylic acid (CID 115013975) is 5-fluoro-1-propan-2-ylpyrazole-4-carboxylic acid.
What is the SMILES notation for 5-fluoro-1-propan-2-ylpyrazole-4-carboxylic acid?
The canonical SMILES for 5-fluoro-1-propan-2-ylpyrazole-4-carboxylic acid is CC(C)n1ncc(C(=O)O)c1F.
What is the InChIKey of 5-fluoro-1-propan-2-ylpyrazole-4-carboxylic acid?
The InChIKey is MCWWNHCOEUXJLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9FN2O2/c1-4(2)10-6(8)5(3-9-10)7(11)12/h3-4H,1-2H3,(H,11,12).
What are the key properties of 5-fluoro-1-propan-2-ylpyrazole-4-carboxylic acid?
5-fluoro-1-propan-2-ylpyrazole-4-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 5-fluoro-1-propan-2-ylpyrazole-4-carboxylic acid is sourced from PubChem (CID 115013975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).