1-Methyl-3-(trifluoromethyl)-1H-pyrazole-5-carboxylic acid

C6H5F3N2O2 — CID 606540

IUPAC1-methyl-3-(trifluoromethyl)pyrazole-5-carboxylic acid
SMILESCN1C(=CC(=N1)C(F)(F)F)C(=O)O
InChIInChI=1S/C6H5F3N2O2/c1-11-3(5(12)13)2-4(10-11)6(7,8)9/h2H,1H3,(H,12,13)
InChIKeyAQUQLOWJSBFHBD-UHFFFAOYSA-N
MW194.11 g/mol
LogP1.00
Rot. Bonds1

About 1-Methyl-3-(trifluoromethyl)-1H-pyrazole-5-carboxylic acid

1-Methyl-3-(trifluoromethyl)-1H-pyrazole-5-carboxylic acid (PubChem CID 606540) has the molecular formula C6H5F3N2O2 and a molecular weight of 194.11 g/mol. Its IUPAC name is 1-methyl-3-(trifluoromethyl)pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name1-Methyl-3-(trifluoromethyl)-1H-pyrazole-5-carboxylic acid
PubChem CID606540
Molecular FormulaC6H5F3N2O2
Molecular Weight194.11 g/mol
Exact Mass194.03
IUPAC Name1-methyl-3-(trifluoromethyl)pyrazole-5-carboxylic acid
SMILESCN1C(=CC(=N1)C(F)(F)F)C(=O)O
InChIInChI=1S/C6H5F3N2O2/c1-11-3(5(12)13)2-4(10-11)6(7,8)9/h2H,1H3,(H,12,13)
InChIKeyAQUQLOWJSBFHBD-UHFFFAOYSA-N
XLogP1.00
TPSA55.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms13
Complexity218

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.11
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-tert-butyl-1-methyl-1H-pyrazole-5-carboxylic acid
CID 720529
5-Ethyl 1-methyl-1H-pyrazole-3,5-dicarboxylate
CID 671237
1-Ethyl-3-methyl-1H-pyrazole-5-carboxylic acid
CID 2743794
1,3-Dimethyl-1H-pyrazole-5-carboxylic acid
CID 587721
1-tert-butyl-3-methyl-1H-pyrazole-5-carboxylic acid
CID 2744573
3-ethyl-1-methyl-1H-pyrazole-5-carboxylic acid
CID 820565
1,3-Dimethyl-5-ethoxycarbonylpyrazole
CID 138576
1-methyl-3-propyl-1H-pyrazole-5-carboxylic acid
CID 587797
1-methyl-5-(trifluoromethyl)-1H-pyrazole-3-carboxylic acid
CID 1229838
1-(difluoromethyl)-1H-pyrazole-5-carboxylic acid
CID 3154179
1,5-dimethyl-1H-pyrazole-3-carboxylic acid
CID 587757
1-tert-butyl-5-methyl-1H-pyrazole-3-carboxylic acid
CID 2747169

Frequently Asked Questions

What is the IUPAC name of 1-Methyl-3-(trifluoromethyl)-1H-pyrazole-5-carboxylic acid?
The IUPAC name of 1-Methyl-3-(trifluoromethyl)-1H-pyrazole-5-carboxylic acid (CID 606540) is 1-methyl-3-(trifluoromethyl)pyrazole-5-carboxylic acid.
What is the SMILES notation for 1-Methyl-3-(trifluoromethyl)-1H-pyrazole-5-carboxylic acid?
The canonical SMILES for 1-Methyl-3-(trifluoromethyl)-1H-pyrazole-5-carboxylic acid is CN1C(=CC(=N1)C(F)(F)F)C(=O)O.
What is the InChIKey of 1-Methyl-3-(trifluoromethyl)-1H-pyrazole-5-carboxylic acid?
The InChIKey is AQUQLOWJSBFHBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5F3N2O2/c1-11-3(5(12)13)2-4(10-11)6(7,8)9/h2H,1H3,(H,12,13).
What are the key properties of 1-Methyl-3-(trifluoromethyl)-1H-pyrazole-5-carboxylic acid?
1-Methyl-3-(trifluoromethyl)-1H-pyrazole-5-carboxylic acid has a molecular weight of 194.11 g/mol, XLogP of 1.00, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-Methyl-3-(trifluoromethyl)-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 606540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).