5-(2,2,2-trifluoroethyl)-1H-pyrazole-4-carboxylic acid

C6H5F3N2O2 — CID 82377948

IUPAC5-(2,2,2-trifluoroethyl)-1H-pyrazole-4-carboxylic acid
SMILESO=C(O)c1cn[nH]c1CC(F)(F)F
InChIInChI=1S/C6H5F3N2O2/c7-6(8,9)1-4-3(5(12)13)2-10-11-4/h2H,1H2,(H,10,11)(H,12,13)
InChIKeyYOOCHHKRERSJPE-UHFFFAOYSA-N
MW194.11 g/mol
LogP1.21
Rot. Bonds2

About 5-(2,2,2-trifluoroethyl)-1H-pyrazole-4-carboxylic acid

5-(2,2,2-trifluoroethyl)-1H-pyrazole-4-carboxylic acid (PubChem CID 82377948) has the molecular formula C6H5F3N2O2 and a molecular weight of 194.11 g/mol. Its IUPAC name is 5-(2,2,2-trifluoroethyl)-1H-pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(2,2,2-trifluoroethyl)-1H-pyrazole-4-carboxylic acid
PubChem CID82377948
Molecular FormulaC6H5F3N2O2
Molecular Weight194.11 g/mol
Exact Mass194.03
IUPAC Name5-(2,2,2-trifluoroethyl)-1H-pyrazole-4-carboxylic acid
SMILESO=C(O)c1cn[nH]c1CC(F)(F)F
InChIInChI=1S/C6H5F3N2O2/c7-6(8,9)1-4-3(5(12)13)2-10-11-4/h2H,1H2,(H,10,11)(H,12,13)
InChIKeyYOOCHHKRERSJPE-UHFFFAOYSA-N
XLogP1.21
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.11
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-(Difluoromethyl)-1H-pyrazole-4-carboxylic acid
CID 19754697
3-(Trifluoromethyl)-1H-pyrazole-4-carboxylic acid
CID 1473086
5-methyl-1H-pyrazole-4-carboxylic acid
CID 557600
3-cyclohexyl-1H-pyrazole-4-carboxylic acid
CID 12140389
3-Isopropylpyrazole-4-carboxylic acid
CID 1503476
5-propyl-1H-pyrazole-4-carboxylic acid
CID 6484195
3-Cyclopropylpyrazole-4-carboxylic acid
CID 16217815
ethyl 3-ethyl-1H-pyrazole-4-carboxylate
CID 22831675
5-Ethyl-1H-pyrazole-4-carboxylic acid
CID 23005664
3-tert-butyl-1H-pyrazole-4-carboxylic acid
CID 28875599
3-(oxan-4-yl)-1H-pyrazole-4-carboxylic acid
CID 82399785
5-cyclobutyl-1H-pyrazole-4-carboxylic acid
CID 82414348

Frequently Asked Questions

What is the IUPAC name of 5-(2,2,2-trifluoroethyl)-1H-pyrazole-4-carboxylic acid?
The IUPAC name of 5-(2,2,2-trifluoroethyl)-1H-pyrazole-4-carboxylic acid (CID 82377948) is 5-(2,2,2-trifluoroethyl)-1H-pyrazole-4-carboxylic acid.
What is the SMILES notation for 5-(2,2,2-trifluoroethyl)-1H-pyrazole-4-carboxylic acid?
The canonical SMILES for 5-(2,2,2-trifluoroethyl)-1H-pyrazole-4-carboxylic acid is O=C(O)c1cn[nH]c1CC(F)(F)F.
What is the InChIKey of 5-(2,2,2-trifluoroethyl)-1H-pyrazole-4-carboxylic acid?
The InChIKey is YOOCHHKRERSJPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5F3N2O2/c7-6(8,9)1-4-3(5(12)13)2-10-11-4/h2H,1H2,(H,10,11)(H,12,13).
What are the key properties of 5-(2,2,2-trifluoroethyl)-1H-pyrazole-4-carboxylic acid?
5-(2,2,2-trifluoroethyl)-1H-pyrazole-4-carboxylic acid has a molecular weight of 194.11 g/mol, XLogP of 1.21, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,2,2-trifluoroethyl)-1H-pyrazole-4-carboxylic acid is sourced from PubChem (CID 82377948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).