4-hydroxy-1-[2-methyl-5-(trifluoromethyl)phenyl]pyrazole-3-carboxylic acid

C12H9F3N2O3 — CID 66477568

IUPAC4-hydroxy-1-[2-methyl-5-(trifluoromethyl)phenyl]pyrazole-3-carboxylic acid
SMILESCc1ccc(C(F)(F)F)cc1-n1cc(O)c(C(=O)O)n1
InChIInChI=1S/C12H9F3N2O3/c1-6-2-3-7(12(13,14)15)4-8(6)17-5-9(18)10(16-17)11(19)20/h2-5,18H,1H3,(H,19,20)
InChIKeyFWOFGOYOEFUJPC-UHFFFAOYSA-N
MW286.21 g/mol
LogP2.60
Rot. Bonds2

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

4-hydroxy-1-[2-methyl-5-(trifluoromethyl)phenyl]pyrazole-3-carboxylic acid (PubChem CID 66477568) has the molecular formula C12H9F3N2O3 and a molecular weight of 286.21 g/mol. Its IUPAC name is 4-hydroxy-1-[2-methyl-5-(trifluoromethyl)phenyl]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name4-hydroxy-1-[2-methyl-5-(trifluoromethyl)phenyl]pyrazole-3-carboxylic acid
PubChem CID66477568
Molecular FormulaC12H9F3N2O3
Molecular Weight286.21 g/mol
Exact Mass286.06
IUPAC Name4-hydroxy-1-[2-methyl-5-(trifluoromethyl)phenyl]pyrazole-3-carboxylic acid
SMILESCc1ccc(C(F)(F)F)cc1-n1cc(O)c(C(=O)O)n1
InChIInChI=1S/C12H9F3N2O3/c1-6-2-3-7(12(13,14)15)4-8(6)17-5-9(18)10(16-17)11(19)20/h2-5,18H,1H3,(H,19,20)
InChIKeyFWOFGOYOEFUJPC-UHFFFAOYSA-N
XLogP2.60
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 ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-1-[2-methyl-5-(trifluoromethyl)phenyl]pyrazole-3-carboxylic acid?
The IUPAC name of 4-hydroxy-1-[2-methyl-5-(trifluoromethyl)phenyl]pyrazole-3-carboxylic acid (CID 66477568) is 4-hydroxy-1-[2-methyl-5-(trifluoromethyl)phenyl]pyrazole-3-carboxylic acid.
What is the SMILES notation for 4-hydroxy-1-[2-methyl-5-(trifluoromethyl)phenyl]pyrazole-3-carboxylic acid?
The canonical SMILES for 4-hydroxy-1-[2-methyl-5-(trifluoromethyl)phenyl]pyrazole-3-carboxylic acid is Cc1ccc(C(F)(F)F)cc1-n1cc(O)c(C(=O)O)n1.
What is the InChIKey of 4-hydroxy-1-[2-methyl-5-(trifluoromethyl)phenyl]pyrazole-3-carboxylic acid?
The InChIKey is FWOFGOYOEFUJPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N2O3/c1-6-2-3-7(12(13,14)15)4-8(6)17-5-9(18)10(16-17)11(19)20/h2-5,18H,1H3,(H,19,20).
What are the key properties of 4-hydroxy-1-[2-methyl-5-(trifluoromethyl)phenyl]pyrazole-3-carboxylic acid?
4-hydroxy-1-[2-methyl-5-(trifluoromethyl)phenyl]pyrazole-3-carboxylic acid has a molecular weight of 286.21 g/mol, XLogP of 2.60, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-1-[2-methyl-5-(trifluoromethyl)phenyl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 66477568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).