5-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-3-carboxylic acid

C13H11F3N2O2 — CID 2747049

IUPAC5-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-3-carboxylic acid
SMILESCc1cc(C(=O)O)n(Cc2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C13H11F3N2O2/c1-8-5-11(12(19)20)18(17-8)7-9-3-2-4-10(6-9)13(14,15)16/h2-6H,7H2,1H3,(H,19,20)
InChIKeyXUWIUFLPVAYSOG-UHFFFAOYSA-N
MW284.24 g/mol
LogP2.96
Rot. Bonds3

About 5-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-3-carboxylic acid

5-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-3-carboxylic acid (PubChem CID 2747049) has the molecular formula C13H11F3N2O2 and a molecular weight of 284.24 g/mol. Its IUPAC name is 5-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-3-carboxylic acid
PubChem CID2747049
Molecular FormulaC13H11F3N2O2
Molecular Weight284.24 g/mol
Exact Mass284.08
IUPAC Name5-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-3-carboxylic acid
SMILESCc1cc(C(=O)O)n(Cc2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C13H11F3N2O2/c1-8-5-11(12(19)20)18(17-8)7-9-3-2-4-10(6-9)13(14,15)16/h2-6H,7H2,1H3,(H,19,20)
InChIKeyXUWIUFLPVAYSOG-UHFFFAOYSA-N
XLogP2.96
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.24
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-((3,5-Dimethyl-1H-pyrazol-1-yl)methyl)benzoic acid
CID 615212
5-methyl-1-phenyl-1H-pyrazole-3-carboxylic acid
CID 698388
3-(4-fluorophenyl)-1-methyl-1H-pyrazole-5-carboxylic acid
CID 6498679
1-Benzyl-3-tert-butyl-1H-pyrazole-5-carboxylic acid
CID 2744515
Pyrazole-5-carboxylic acid, 1-benzyl-3-methyl-
CID 121029
1-Methyl-3-phenyl-1H-pyrazole-5-carboxylic acid
CID 7537625
3-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoic acid
CID 819613
5-Isopropyl-2-phenyl-2H-pyrazole-3-carboxylic acid
CID 847162
1-Phenyl-3-(trifluoromethyl)-1H-pyrazole-5-carboxylic acid
CID 22250323
1-Benzyl-3-(trifluoromethyl)-1H-pyrazole-5-carboxylic acid
CID 58981242
3-Tert-butyl-1-(2-phenylethyl)pyrazole-5-carboxylic acid
CID 82306381
1-Benzyl-3-(2,2-dimethylpropyl)pyrazole-5-carboxylic acid
CID 98725985

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-3-carboxylic acid?
The IUPAC name of 5-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-3-carboxylic acid (CID 2747049) is 5-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-3-carboxylic acid.
What is the SMILES notation for 5-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-3-carboxylic acid?
The canonical SMILES for 5-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-3-carboxylic acid is Cc1cc(C(=O)O)n(Cc2cccc(C(F)(F)F)c2)n1.
What is the InChIKey of 5-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-3-carboxylic acid?
The InChIKey is XUWIUFLPVAYSOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N2O2/c1-8-5-11(12(19)20)18(17-8)7-9-3-2-4-10(6-9)13(14,15)16/h2-6H,7H2,1H3,(H,19,20).
What are the key properties of 5-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-3-carboxylic acid?
5-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-3-carboxylic acid has a molecular weight of 284.24 g/mol, XLogP of 2.96, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 2747049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).