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

C12H8BrF3N2O3 — CID 137011629

IUPAC5-[5-bromo-2-hydroxy-3-(trifluoromethyl)phenyl]-1-methylpyrazole-3-carboxylic acid
SMILESCn1nc(C(=O)O)cc1-c1cc(Br)cc(C(F)(F)F)c1O
InChIInChI=1S/C12H8BrF3N2O3/c1-18-9(4-8(17-18)11(20)21)6-2-5(13)3-7(10(6)19)12(14,15)16/h2-4,19H,1H3,(H,20,21)
InChIKeyNNSHDPASCMICBL-UHFFFAOYSA-N
MW365.11 g/mol
LogP3.27
Rot. Bonds2

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

5-[5-bromo-2-hydroxy-3-(trifluoromethyl)phenyl]-1-methylpyrazole-3-carboxylic acid (PubChem CID 137011629) has the molecular formula C12H8BrF3N2O3 and a molecular weight of 365.11 g/mol. Its IUPAC name is 5-[5-bromo-2-hydroxy-3-(trifluoromethyl)phenyl]-1-methylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-[5-bromo-2-hydroxy-3-(trifluoromethyl)phenyl]-1-methylpyrazole-3-carboxylic acid
PubChem CID137011629
Molecular FormulaC12H8BrF3N2O3
Molecular Weight365.11 g/mol
Exact Mass363.97
IUPAC Name5-[5-bromo-2-hydroxy-3-(trifluoromethyl)phenyl]-1-methylpyrazole-3-carboxylic acid
SMILESCn1nc(C(=O)O)cc1-c1cc(Br)cc(C(F)(F)F)c1O
InChIInChI=1S/C12H8BrF3N2O3/c1-18-9(4-8(17-18)11(20)21)6-2-5(13)3-7(10(6)19)12(14,15)16/h2-4,19H,1H3,(H,20,21)
InChIKeyNNSHDPASCMICBL-UHFFFAOYSA-N
XLogP3.27
TPSA75.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.11
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 5-[5-bromo-2-hydroxy-3-(trifluoromethyl)phenyl]-1-methylpyrazole-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[5-bromo-2-hydroxy-3-(trifluoromethyl)phenyl]-1-methylpyrazole-3-carboxylic acid?
The IUPAC name of 5-[5-bromo-2-hydroxy-3-(trifluoromethyl)phenyl]-1-methylpyrazole-3-carboxylic acid (CID 137011629) is 5-[5-bromo-2-hydroxy-3-(trifluoromethyl)phenyl]-1-methylpyrazole-3-carboxylic acid.
What is the SMILES notation for 5-[5-bromo-2-hydroxy-3-(trifluoromethyl)phenyl]-1-methylpyrazole-3-carboxylic acid?
The canonical SMILES for 5-[5-bromo-2-hydroxy-3-(trifluoromethyl)phenyl]-1-methylpyrazole-3-carboxylic acid is Cn1nc(C(=O)O)cc1-c1cc(Br)cc(C(F)(F)F)c1O.
What is the InChIKey of 5-[5-bromo-2-hydroxy-3-(trifluoromethyl)phenyl]-1-methylpyrazole-3-carboxylic acid?
The InChIKey is NNSHDPASCMICBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrF3N2O3/c1-18-9(4-8(17-18)11(20)21)6-2-5(13)3-7(10(6)19)12(14,15)16/h2-4,19H,1H3,(H,20,21).
What are the key properties of 5-[5-bromo-2-hydroxy-3-(trifluoromethyl)phenyl]-1-methylpyrazole-3-carboxylic acid?
5-[5-bromo-2-hydroxy-3-(trifluoromethyl)phenyl]-1-methylpyrazole-3-carboxylic acid has a molecular weight of 365.11 g/mol, XLogP of 3.27, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-bromo-2-hydroxy-3-(trifluoromethyl)phenyl]-1-methylpyrazole-3-carboxylic acid is sourced from PubChem (CID 137011629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).