3-methyl-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxylic acid

C12H9F3N2O2 — CID 11821669

IUPAC3-methyl-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESCc1nn(-c2ccccc2)c(C(F)(F)F)c1C(=O)O
InChIInChI=1S/C12H9F3N2O2/c1-7-9(11(18)19)10(12(13,14)15)17(16-7)8-5-3-2-4-6-8/h2-6H,1H3,(H,18,19)
InChIKeyDBQLHNNXEHSAKW-UHFFFAOYSA-N
MW270.21 g/mol
LogP2.90
Rot. Bonds2

About 3-methyl-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxylic acid

3-methyl-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxylic acid (PubChem CID 11821669) has the molecular formula C12H9F3N2O2 and a molecular weight of 270.21 g/mol. Its IUPAC name is 3-methyl-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxylic acid
PubChem CID11821669
Molecular FormulaC12H9F3N2O2
Molecular Weight270.21 g/mol
Exact Mass270.06
IUPAC Name3-methyl-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESCc1nn(-c2ccccc2)c(C(F)(F)F)c1C(=O)O
InChIInChI=1S/C12H9F3N2O2/c1-7-9(11(18)19)10(12(13,14)15)17(16-7)8-5-3-2-4-6-8/h2-6H,1H3,(H,18,19)
InChIKeyDBQLHNNXEHSAKW-UHFFFAOYSA-N
XLogP2.90
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.21
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The IUPAC name of 3-methyl-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxylic acid (CID 11821669) is 3-methyl-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 3-methyl-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 3-methyl-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxylic acid is Cc1nn(-c2ccccc2)c(C(F)(F)F)c1C(=O)O.
What is the InChIKey of 3-methyl-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The InChIKey is DBQLHNNXEHSAKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N2O2/c1-7-9(11(18)19)10(12(13,14)15)17(16-7)8-5-3-2-4-6-8/h2-6H,1H3,(H,18,19).
What are the key properties of 3-methyl-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
3-methyl-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxylic acid has a molecular weight of 270.21 g/mol, XLogP of 2.90, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 11821669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).