5-ethyl-1-[[2-(trifluoromethyl)-4-pyridinyl]methyl]pyrazole-3-carboxylic acid

C13H12F3N3O2 — CID 118005894

IUPAC5-ethyl-1-[[2-(trifluoromethyl)-4-pyridinyl]methyl]pyrazole-3-carboxylic acid
SMILESCCc1cc(C(=O)O)nn1Cc1ccnc(C(F)(F)F)c1
InChIInChI=1S/C13H12F3N3O2/c1-2-9-6-10(12(20)21)18-19(9)7-8-3-4-17-11(5-8)13(14,15)16/h3-6H,2,7H2,1H3,(H,20,21)
InChIKeyLEVYIBOIFJQELJ-UHFFFAOYSA-N
MW299.25 g/mol
LogP2.61
Rot. Bonds4

About 5-ethyl-1-[[2-(trifluoromethyl)-4-pyridinyl]methyl]pyrazole-3-carboxylic acid

5-ethyl-1-[[2-(trifluoromethyl)-4-pyridinyl]methyl]pyrazole-3-carboxylic acid (PubChem CID 118005894) has the molecular formula C13H12F3N3O2 and a molecular weight of 299.25 g/mol. Its IUPAC name is 5-ethyl-1-[[2-(trifluoromethyl)-4-pyridinyl]methyl]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-ethyl-1-[[2-(trifluoromethyl)-4-pyridinyl]methyl]pyrazole-3-carboxylic acid
PubChem CID118005894
Molecular FormulaC13H12F3N3O2
Molecular Weight299.25 g/mol
Exact Mass299.09
IUPAC Name5-ethyl-1-[[2-(trifluoromethyl)-4-pyridinyl]methyl]pyrazole-3-carboxylic acid
SMILESCCc1cc(C(=O)O)nn1Cc1ccnc(C(F)(F)F)c1
InChIInChI=1S/C13H12F3N3O2/c1-2-9-6-10(12(20)21)18-19(9)7-8-3-4-17-11(5-8)13(14,15)16/h3-6H,2,7H2,1H3,(H,20,21)
InChIKeyLEVYIBOIFJQELJ-UHFFFAOYSA-N
XLogP2.61
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.25
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(3,5-diethylpyrazol-1-yl)methyl]pyridine-2-carboxylic acid
CID 82700520
5-ethyl-1-(2-hydroxyethyl)pyrazole-3-carboxylic acid
CID 136574698
5-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-3-carboxylic acid
CID 162444700
5-ethyl-1-[(2-methoxy-5-methylphenyl)methyl]pyrazole-3-carboxylic acid
CID 82306834
1-[[4-[(3,5-dicarboxypyrazol-1-yl)methyl]phenyl]methyl]pyrazole-3,5-dicarboxylic acid
CID 141465546
1,5-diethyl-3-(trifluoromethyl)pyrazole
CID 88973141
4-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]pyridine-2-carboxylic acid
CID 63883800
4-[[5-ethoxy-3-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]-2-(trifluoromethyl)pyridine
CID 118903071
ethane;1-[1-(pyridin-4-ylmethyl)-3-(trifluoromethyl)pyrazol-5-yl]butan-1-one
CID 155718568
2-[4-[[2-(trifluoromethyl)-4-pyridinyl]methyl]piperazin-1-yl]-N-(2,4,6-trimethylphenyl)acetamide
CID 171337882
N-(4-fluorophenyl)-2-[4-[[2-(trifluoromethyl)-4-pyridinyl]methyl]piperazin-1-yl]acetamide
CID 171337884
4-(methylsulfanylmethyl)-2-(trifluoromethyl)pyridine
CID 141413257

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-1-[[2-(trifluoromethyl)-4-pyridinyl]methyl]pyrazole-3-carboxylic acid?
The IUPAC name of 5-ethyl-1-[[2-(trifluoromethyl)-4-pyridinyl]methyl]pyrazole-3-carboxylic acid (CID 118005894) is 5-ethyl-1-[[2-(trifluoromethyl)-4-pyridinyl]methyl]pyrazole-3-carboxylic acid.
What is the SMILES notation for 5-ethyl-1-[[2-(trifluoromethyl)-4-pyridinyl]methyl]pyrazole-3-carboxylic acid?
The canonical SMILES for 5-ethyl-1-[[2-(trifluoromethyl)-4-pyridinyl]methyl]pyrazole-3-carboxylic acid is CCc1cc(C(=O)O)nn1Cc1ccnc(C(F)(F)F)c1.
What is the InChIKey of 5-ethyl-1-[[2-(trifluoromethyl)-4-pyridinyl]methyl]pyrazole-3-carboxylic acid?
The InChIKey is LEVYIBOIFJQELJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N3O2/c1-2-9-6-10(12(20)21)18-19(9)7-8-3-4-17-11(5-8)13(14,15)16/h3-6H,2,7H2,1H3,(H,20,21).
What are the key properties of 5-ethyl-1-[[2-(trifluoromethyl)-4-pyridinyl]methyl]pyrazole-3-carboxylic acid?
5-ethyl-1-[[2-(trifluoromethyl)-4-pyridinyl]methyl]pyrazole-3-carboxylic acid has a molecular weight of 299.25 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-1-[[2-(trifluoromethyl)-4-pyridinyl]methyl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 118005894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).