4-fluoro-1,3-dimethylpyrazole-5-carboxylic acid

C6H7FN2O2 — CID 15115792

IUPAC4-fluoro-1,3-dimethylpyrazole-5-carboxylic acid
SMILESCc1nn(C)c(C(=O)O)c1F
InChIInChI=1S/C6H7FN2O2/c1-3-4(7)5(6(10)11)9(2)8-3/h1-2H3,(H,10,11)
InChIKeyXNTZOKWYVTYSMI-UHFFFAOYSA-N
MW158.13 g/mol
LogP0.57
Rot. Bonds1

About 4-fluoro-1,3-dimethylpyrazole-5-carboxylic acid

4-fluoro-1,3-dimethylpyrazole-5-carboxylic acid (PubChem CID 15115792) has the molecular formula C6H7FN2O2 and a molecular weight of 158.13 g/mol. Its IUPAC name is 4-fluoro-1,3-dimethylpyrazole-5-carboxylic acid.

Molecular Properties

Compound Name4-fluoro-1,3-dimethylpyrazole-5-carboxylic acid
PubChem CID15115792
Molecular FormulaC6H7FN2O2
Molecular Weight158.13 g/mol
Exact Mass158.05
IUPAC Name4-fluoro-1,3-dimethylpyrazole-5-carboxylic acid
SMILESCc1nn(C)c(C(=O)O)c1F
InChIInChI=1S/C6H7FN2O2/c1-3-4(7)5(6(10)11)9(2)8-3/h1-2H3,(H,10,11)
InChIKeyXNTZOKWYVTYSMI-UHFFFAOYSA-N
XLogP0.57
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.13
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-1,3-dimethylpyrazole-5-carboxylic acid?
The IUPAC name of 4-fluoro-1,3-dimethylpyrazole-5-carboxylic acid (CID 15115792) is 4-fluoro-1,3-dimethylpyrazole-5-carboxylic acid.
What is the SMILES notation for 4-fluoro-1,3-dimethylpyrazole-5-carboxylic acid?
The canonical SMILES for 4-fluoro-1,3-dimethylpyrazole-5-carboxylic acid is Cc1nn(C)c(C(=O)O)c1F.
What is the InChIKey of 4-fluoro-1,3-dimethylpyrazole-5-carboxylic acid?
The InChIKey is XNTZOKWYVTYSMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7FN2O2/c1-3-4(7)5(6(10)11)9(2)8-3/h1-2H3,(H,10,11).
What are the key properties of 4-fluoro-1,3-dimethylpyrazole-5-carboxylic acid?
4-fluoro-1,3-dimethylpyrazole-5-carboxylic acid has a molecular weight of 158.13 g/mol, XLogP of 0.57, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-1,3-dimethylpyrazole-5-carboxylic acid is sourced from PubChem (CID 15115792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).