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

C5H3F3N2O2 — CID 66878718

IUPAC4-(trifluoromethyl)-1H-pyrazole-5-carboxylic acid
SMILESO=C(O)c1[nH]ncc1C(F)(F)F
InChIInChI=1S/C5H3F3N2O2/c6-5(7,8)2-1-9-10-3(2)4(11)12/h1H,(H,9,10)(H,11,12)
InChIKeyDAJWLVKYZBEQFI-UHFFFAOYSA-N
MW180.08 g/mol
LogP1.13
Rot. Bonds1

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

4-(trifluoromethyl)-1H-pyrazole-5-carboxylic acid (PubChem CID 66878718) has the molecular formula C5H3F3N2O2 and a molecular weight of 180.08 g/mol. Its IUPAC name is 4-(trifluoromethyl)-1H-pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name4-(trifluoromethyl)-1H-pyrazole-5-carboxylic acid
PubChem CID66878718
Molecular FormulaC5H3F3N2O2
Molecular Weight180.08 g/mol
Exact Mass180.01
IUPAC Name4-(trifluoromethyl)-1H-pyrazole-5-carboxylic acid
SMILESO=C(O)c1[nH]ncc1C(F)(F)F
InChIInChI=1S/C5H3F3N2O2/c6-5(7,8)2-1-9-10-3(2)4(11)12/h1H,(H,9,10)(H,11,12)
InChIKeyDAJWLVKYZBEQFI-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 4-(trifluoromethyl)-1H-pyrazole-5-carboxylic acid?
The IUPAC name of 4-(trifluoromethyl)-1H-pyrazole-5-carboxylic acid (CID 66878718) is 4-(trifluoromethyl)-1H-pyrazole-5-carboxylic acid.
What is the SMILES notation for 4-(trifluoromethyl)-1H-pyrazole-5-carboxylic acid?
The canonical SMILES for 4-(trifluoromethyl)-1H-pyrazole-5-carboxylic acid is O=C(O)c1[nH]ncc1C(F)(F)F.
What is the InChIKey of 4-(trifluoromethyl)-1H-pyrazole-5-carboxylic acid?
The InChIKey is DAJWLVKYZBEQFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H3F3N2O2/c6-5(7,8)2-1-9-10-3(2)4(11)12/h1H,(H,9,10)(H,11,12).
What are the key properties of 4-(trifluoromethyl)-1H-pyrazole-5-carboxylic acid?
4-(trifluoromethyl)-1H-pyrazole-5-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 4-(trifluoromethyl)-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 66878718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).