3,5-dimethyl-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxylic acid

C13H11F3N2O3 — CID 66489331

IUPAC3,5-dimethyl-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxylic acid
SMILESCc1nn(-c2ccc(OC(F)(F)F)cc2)c(C)c1C(=O)O
InChIInChI=1S/C13H11F3N2O3/c1-7-11(12(19)20)8(2)18(17-7)9-3-5-10(6-4-9)21-13(14,15)16/h3-6H,1-2H3,(H,19,20)
InChIKeyQOYOIZCVFNAFTM-UHFFFAOYSA-N
MW300.24 g/mol
LogP3.09
Rot. Bonds3

About 3,5-dimethyl-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxylic acid

3,5-dimethyl-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxylic acid (PubChem CID 66489331) has the molecular formula C13H11F3N2O3 and a molecular weight of 300.24 g/mol. Its IUPAC name is 3,5-dimethyl-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name3,5-dimethyl-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxylic acid
PubChem CID66489331
Molecular FormulaC13H11F3N2O3
Molecular Weight300.24 g/mol
Exact Mass300.07
IUPAC Name3,5-dimethyl-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxylic acid
SMILESCc1nn(-c2ccc(OC(F)(F)F)cc2)c(C)c1C(=O)O
InChIInChI=1S/C13H11F3N2O3/c1-7-11(12(19)20)8(2)18(17-7)9-3-5-10(6-4-9)21-13(14,15)16/h3-6H,1-2H3,(H,19,20)
InChIKeyQOYOIZCVFNAFTM-UHFFFAOYSA-N
XLogP3.09
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.24
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-Methoxyphenyl)-3,5-Dimethyl-1h-Pyrazole-4-Carboxylic Acid Ethyl Ester
CID 656965
phenyl 3,5-dimethyl-1-phenyl-1H-pyrazole-4-carboxylate
CID 2740672
4-methylphenyl 3,5-dimethyl-1-phenyl-1H-pyrazole-4-carboxylate
CID 2740670
1-(4-Methoxyphenyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid
CID 5169045
ethyl 3,5-dimethyl-1-[4-(trifluoromethoxy)phenyl]-1H-pyrazole-4-carboxylate
CID 23646848
(4-Methoxyphenyl) 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 2740667
3-methyl-5-(4-methyl-1,2,3-thiadiazol-5-yl)-1-[4-(trifluoromethoxy)phenyl]-1H-pyrazole-4-carboxylic acid
CID 2745838
Ethyl 1-(4-methoxyphenyl)-5-methyl-1H-pyrazole-4-carboxylate
CID 4092364
1-(4-Methoxyphenyl)-1H-pyrazole-4-carboxylic acid
CID 11665695
5-Methoxy-3-methyl-1-phenylpyrazole-4-carboxylic acid
CID 23337906
Methyl 5-methyl-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxylate
CID 13663950
Methyl 1-(4-ethoxyphenyl)-3-(4-fluorophenyl)-5-methylpyrazole-4-carboxylate
CID 89723873

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxylic acid?
The IUPAC name of 3,5-dimethyl-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxylic acid (CID 66489331) is 3,5-dimethyl-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 3,5-dimethyl-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxylic acid?
The canonical SMILES for 3,5-dimethyl-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxylic acid is Cc1nn(-c2ccc(OC(F)(F)F)cc2)c(C)c1C(=O)O.
What is the InChIKey of 3,5-dimethyl-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxylic acid?
The InChIKey is QOYOIZCVFNAFTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N2O3/c1-7-11(12(19)20)8(2)18(17-7)9-3-5-10(6-4-9)21-13(14,15)16/h3-6H,1-2H3,(H,19,20).
What are the key properties of 3,5-dimethyl-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxylic acid?
3,5-dimethyl-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxylic acid has a molecular weight of 300.24 g/mol, XLogP of 3.09, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 66489331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).