1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylic acid

C6H5F3N2O2 — CID 2775665

IUPAC1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESCn1cc(C(=O)O)c(C(F)(F)F)n1
InChIInChI=1S/C6H5F3N2O2/c1-11-2-3(5(12)13)4(10-11)6(7,8)9/h2H,1H3,(H,12,13)
InChIKeyFZNKJQNEJGXCJH-UHFFFAOYSA-N
MW194.11 g/mol
LogP1.14
Rot. Bonds1

About 1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylic acid

1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylic acid (PubChem CID 2775665) has the molecular formula C6H5F3N2O2 and a molecular weight of 194.11 g/mol. Its IUPAC name is 1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylic acid
PubChem CID2775665
Molecular FormulaC6H5F3N2O2
Molecular Weight194.11 g/mol
Exact Mass194.03
IUPAC Name1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESCn1cc(C(=O)O)c(C(F)(F)F)n1
InChIInChI=1S/C6H5F3N2O2/c1-11-2-3(5(12)13)4(10-11)6(7,8)9/h2H,1H3,(H,12,13)
InChIKeyFZNKJQNEJGXCJH-UHFFFAOYSA-N
XLogP1.14
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.11
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylic acid?
The IUPAC name of 1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylic acid (CID 2775665) is 1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylic acid is Cn1cc(C(=O)O)c(C(F)(F)F)n1.
What is the InChIKey of 1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylic acid?
The InChIKey is FZNKJQNEJGXCJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5F3N2O2/c1-11-2-3(5(12)13)4(10-11)6(7,8)9/h2H,1H3,(H,12,13).
What are the key properties of 1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylic acid?
1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylic acid has a molecular weight of 194.11 g/mol, XLogP of 1.14, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 2775665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).