5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid

C5H3F3N2O2 — CID 1473086

IUPAC5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid
SMILESO=C(O)c1cn[nH]c1C(F)(F)F
InChIInChI=1S/C5H3F3N2O2/c6-5(7,8)3-2(4(11)12)1-9-10-3/h1H,(H,9,10)(H,11,12)
InChIKeyVHKMTORCXXPIFI-UHFFFAOYSA-N
MW180.08 g/mol
LogP1.13
Rot. Bonds1

About 5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid

5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid (PubChem CID 1473086) has the molecular formula C5H3F3N2O2 and a molecular weight of 180.08 g/mol. Its IUPAC name is 5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid
PubChem CID1473086
Molecular FormulaC5H3F3N2O2
Molecular Weight180.08 g/mol
Exact Mass180.01
IUPAC Name5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid
SMILESO=C(O)c1cn[nH]c1C(F)(F)F
InChIInChI=1S/C5H3F3N2O2/c6-5(7,8)3-2(4(11)12)1-9-10-3/h1H,(H,9,10)(H,11,12)
InChIKeyVHKMTORCXXPIFI-UHFFFAOYSA-N
XLogP1.13
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.08
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid?
The IUPAC name of 5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid (CID 1473086) is 5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid.
What is the SMILES notation for 5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid?
The canonical SMILES for 5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid is O=C(O)c1cn[nH]c1C(F)(F)F.
What is the InChIKey of 5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid?
The InChIKey is VHKMTORCXXPIFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H3F3N2O2/c6-5(7,8)3-2(4(11)12)1-9-10-3/h1H,(H,9,10)(H,11,12).
What are the key properties of 5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid?
5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid has a molecular weight of 180.08 g/mol, XLogP of 1.13, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid is sourced from PubChem (CID 1473086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).