1-benzyl-3-(trifluoromethyl)pyrazole-5-carboxylic acid

C12H9F3N2O2 — CID 58981242

IUPAC1-benzyl-3-(trifluoromethyl)pyrazole-5-carboxylic acid
SMILESO=C(O)c1cc(C(F)(F)F)nn1Cc1ccccc1
InChIInChI=1S/C12H9F3N2O2/c13-12(14,15)10-6-9(11(18)19)17(16-10)7-8-4-2-1-3-5-8/h1-6H,7H2,(H,18,19)
InChIKeyMRRLYNMNEMPYBG-UHFFFAOYSA-N
MW270.21 g/mol
LogP2.65
Rot. Bonds3

About 1-benzyl-3-(trifluoromethyl)pyrazole-5-carboxylic acid

1-benzyl-3-(trifluoromethyl)pyrazole-5-carboxylic acid (PubChem CID 58981242) has the molecular formula C12H9F3N2O2 and a molecular weight of 270.21 g/mol. Its IUPAC name is 1-benzyl-3-(trifluoromethyl)pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name1-benzyl-3-(trifluoromethyl)pyrazole-5-carboxylic acid
PubChem CID58981242
Molecular FormulaC12H9F3N2O2
Molecular Weight270.21 g/mol
Exact Mass270.06
IUPAC Name1-benzyl-3-(trifluoromethyl)pyrazole-5-carboxylic acid
SMILESO=C(O)c1cc(C(F)(F)F)nn1Cc1ccccc1
InChIInChI=1S/C12H9F3N2O2/c13-12(14,15)10-6-9(11(18)19)17(16-10)7-8-4-2-1-3-5-8/h1-6H,7H2,(H,18,19)
InChIKeyMRRLYNMNEMPYBG-UHFFFAOYSA-N
XLogP2.65
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.21
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1,5-diphenyl-1H-pyrazole-3-carboxylic acid
CID 869152
4-((3,5-Dimethyl-1H-pyrazol-1-yl)methyl)benzoic acid
CID 615212
5-methyl-1-phenyl-1H-pyrazole-3-carboxylic acid
CID 698388
1-Phenyl-1H-pyrazole-5-carboxylic acid
CID 237056
1-(4-fluorophenyl)-5-phenyl-1H-pyrazole-3-carboxylic acid
CID 1477271
3-(4-fluorophenyl)-1-methyl-1H-pyrazole-5-carboxylic acid
CID 6498679
1-Benzyl-3-tert-butyl-1H-pyrazole-5-carboxylic acid
CID 2744515
3-tert-Butyl-1-phenyl-1H-pyrazole-5-carboxylic acid
CID 611223
Pyrazole-5-carboxylic acid, 1-benzyl-3-methyl-
CID 121029
1-(4-Fluorobenzyl)-1H-indazole-3-carboxylic acid
CID 206430
3-cyclopropyl-1-phenyl-1H-pyrazole-5-carboxylic acid
CID 2525984
1-Methyl-3-phenyl-1H-pyrazole-5-carboxylic acid
CID 7537625

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(trifluoromethyl)pyrazole-5-carboxylic acid?
The IUPAC name of 1-benzyl-3-(trifluoromethyl)pyrazole-5-carboxylic acid (CID 58981242) is 1-benzyl-3-(trifluoromethyl)pyrazole-5-carboxylic acid.
What is the SMILES notation for 1-benzyl-3-(trifluoromethyl)pyrazole-5-carboxylic acid?
The canonical SMILES for 1-benzyl-3-(trifluoromethyl)pyrazole-5-carboxylic acid is O=C(O)c1cc(C(F)(F)F)nn1Cc1ccccc1.
What is the InChIKey of 1-benzyl-3-(trifluoromethyl)pyrazole-5-carboxylic acid?
The InChIKey is MRRLYNMNEMPYBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N2O2/c13-12(14,15)10-6-9(11(18)19)17(16-10)7-8-4-2-1-3-5-8/h1-6H,7H2,(H,18,19).
What are the key properties of 1-benzyl-3-(trifluoromethyl)pyrazole-5-carboxylic acid?
1-benzyl-3-(trifluoromethyl)pyrazole-5-carboxylic acid has a molecular weight of 270.21 g/mol, XLogP of 2.65, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(trifluoromethyl)pyrazole-5-carboxylic acid is sourced from PubChem (CID 58981242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).