5-[2-hydroxy-3-(trifluoromethyl)phenyl]-1-methylpyrazole-3-carboxylic acid

C12H9F3N2O3 — CID 136968264

IUPAC5-[2-hydroxy-3-(trifluoromethyl)phenyl]-1-methylpyrazole-3-carboxylic acid
SMILESCn1nc(C(=O)O)cc1-c1cccc(C(F)(F)F)c1O
InChIInChI=1S/C12H9F3N2O3/c1-17-9(5-8(16-17)11(19)20)6-3-2-4-7(10(6)18)12(13,14)15/h2-5,18H,1H3,(H,19,20)
InChIKeyYHSOIMXSVXTJBD-UHFFFAOYSA-N
MW286.21 g/mol
LogP2.51
Rot. Bonds2

About 5-[2-hydroxy-3-(trifluoromethyl)phenyl]-1-methylpyrazole-3-carboxylic acid

5-[2-hydroxy-3-(trifluoromethyl)phenyl]-1-methylpyrazole-3-carboxylic acid (PubChem CID 136968264) has the molecular formula C12H9F3N2O3 and a molecular weight of 286.21 g/mol. Its IUPAC name is 5-[2-hydroxy-3-(trifluoromethyl)phenyl]-1-methylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-[2-hydroxy-3-(trifluoromethyl)phenyl]-1-methylpyrazole-3-carboxylic acid
PubChem CID136968264
Molecular FormulaC12H9F3N2O3
Molecular Weight286.21 g/mol
Exact Mass286.06
IUPAC Name5-[2-hydroxy-3-(trifluoromethyl)phenyl]-1-methylpyrazole-3-carboxylic acid
SMILESCn1nc(C(=O)O)cc1-c1cccc(C(F)(F)F)c1O
InChIInChI=1S/C12H9F3N2O3/c1-17-9(5-8(16-17)11(19)20)6-3-2-4-7(10(6)18)12(13,14)15/h2-5,18H,1H3,(H,19,20)
InChIKeyYHSOIMXSVXTJBD-UHFFFAOYSA-N
XLogP2.51
TPSA75.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.21
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[2-hydroxy-3-(trifluoromethyl)phenyl]-1-methylpyrazole-3-carboxylic acid?
The IUPAC name of 5-[2-hydroxy-3-(trifluoromethyl)phenyl]-1-methylpyrazole-3-carboxylic acid (CID 136968264) is 5-[2-hydroxy-3-(trifluoromethyl)phenyl]-1-methylpyrazole-3-carboxylic acid.
What is the SMILES notation for 5-[2-hydroxy-3-(trifluoromethyl)phenyl]-1-methylpyrazole-3-carboxylic acid?
The canonical SMILES for 5-[2-hydroxy-3-(trifluoromethyl)phenyl]-1-methylpyrazole-3-carboxylic acid is Cn1nc(C(=O)O)cc1-c1cccc(C(F)(F)F)c1O.
What is the InChIKey of 5-[2-hydroxy-3-(trifluoromethyl)phenyl]-1-methylpyrazole-3-carboxylic acid?
The InChIKey is YHSOIMXSVXTJBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N2O3/c1-17-9(5-8(16-17)11(19)20)6-3-2-4-7(10(6)18)12(13,14)15/h2-5,18H,1H3,(H,19,20).
What are the key properties of 5-[2-hydroxy-3-(trifluoromethyl)phenyl]-1-methylpyrazole-3-carboxylic acid?
5-[2-hydroxy-3-(trifluoromethyl)phenyl]-1-methylpyrazole-3-carboxylic acid has a molecular weight of 286.21 g/mol, XLogP of 2.51, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-hydroxy-3-(trifluoromethyl)phenyl]-1-methylpyrazole-3-carboxylic acid is sourced from PubChem (CID 136968264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).