3-(trifluoromethoxy)-1H-pyrazole-5-carboxylic acid

C5H3F3N2O3 — CID 174914326

IUPAC3-(trifluoromethoxy)-1H-pyrazole-5-carboxylic acid
SMILESO=C(O)c1cc(OC(F)(F)F)n[nH]1
InChIInChI=1S/C5H3F3N2O3/c6-5(7,8)13-3-1-2(4(11)12)9-10-3/h1H,(H,9,10)(H,11,12)
InChIKeyPMMXXOHYTSWYTF-UHFFFAOYSA-N
MW196.08 g/mol
LogP1.01
Rot. Bonds2

About 3-(trifluoromethoxy)-1H-pyrazole-5-carboxylic acid

3-(trifluoromethoxy)-1H-pyrazole-5-carboxylic acid (PubChem CID 174914326) has the molecular formula C5H3F3N2O3 and a molecular weight of 196.08 g/mol. Its IUPAC name is 3-(trifluoromethoxy)-1H-pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(trifluoromethoxy)-1H-pyrazole-5-carboxylic acid
PubChem CID174914326
Molecular FormulaC5H3F3N2O3
Molecular Weight196.08 g/mol
Exact Mass196.01
IUPAC Name3-(trifluoromethoxy)-1H-pyrazole-5-carboxylic acid
SMILESO=C(O)c1cc(OC(F)(F)F)n[nH]1
InChIInChI=1S/C5H3F3N2O3/c6-5(7,8)13-3-1-2(4(11)12)9-10-3/h1H,(H,9,10)(H,11,12)
InChIKeyPMMXXOHYTSWYTF-UHFFFAOYSA-N
XLogP1.01
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.08
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(trifluoromethoxy)-1H-pyrazole-5-carboxylic acid?
The IUPAC name of 3-(trifluoromethoxy)-1H-pyrazole-5-carboxylic acid (CID 174914326) is 3-(trifluoromethoxy)-1H-pyrazole-5-carboxylic acid.
What is the SMILES notation for 3-(trifluoromethoxy)-1H-pyrazole-5-carboxylic acid?
The canonical SMILES for 3-(trifluoromethoxy)-1H-pyrazole-5-carboxylic acid is O=C(O)c1cc(OC(F)(F)F)n[nH]1.
What is the InChIKey of 3-(trifluoromethoxy)-1H-pyrazole-5-carboxylic acid?
The InChIKey is PMMXXOHYTSWYTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H3F3N2O3/c6-5(7,8)13-3-1-2(4(11)12)9-10-3/h1H,(H,9,10)(H,11,12).
What are the key properties of 3-(trifluoromethoxy)-1H-pyrazole-5-carboxylic acid?
3-(trifluoromethoxy)-1H-pyrazole-5-carboxylic acid has a molecular weight of 196.08 g/mol, XLogP of 1.01, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(trifluoromethoxy)-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 174914326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).