2-[[3-(trifluoromethyl)phenyl]methyl]-1H-indazol-2-ium-5-carboxylic acid

C16H12F3N2O2+ — CID 59633887

IUPAC2-[[3-(trifluoromethyl)phenyl]methyl]-1H-indazol-2-ium-5-carboxylic acid
SMILESO=C(O)c1ccc2[nH][n+](Cc3cccc(C(F)(F)F)c3)cc2c1
InChIInChI=1S/C16H11F3N2O2/c17-16(18,19)13-3-1-2-10(6-13)8-21-9-12-7-11(15(22)23)4-5-14(12)20-21/h1-7,9H,8H2,(H,22,23)/p+1
InChIKeyRYKPWQJNBLRMJI-UHFFFAOYSA-O
MW321.28 g/mol
LogP3.22
Rot. Bonds3

About 2-[[3-(trifluoromethyl)phenyl]methyl]-1H-indazol-2-ium-5-carboxylic acid

2-[[3-(trifluoromethyl)phenyl]methyl]-1H-indazol-2-ium-5-carboxylic acid (PubChem CID 59633887) has the molecular formula C16H12F3N2O2+ and a molecular weight of 321.28 g/mol. Its IUPAC name is 2-[[3-(trifluoromethyl)phenyl]methyl]-1H-indazol-2-ium-5-carboxylic acid.

Molecular Properties

Compound Name2-[[3-(trifluoromethyl)phenyl]methyl]-1H-indazol-2-ium-5-carboxylic acid
PubChem CID59633887
Molecular FormulaC16H12F3N2O2+
Molecular Weight321.28 g/mol
Exact Mass321.08
IUPAC Name2-[[3-(trifluoromethyl)phenyl]methyl]-1H-indazol-2-ium-5-carboxylic acid
SMILESO=C(O)c1ccc2[nH][n+](Cc3cccc(C(F)(F)F)c3)cc2c1
InChIInChI=1S/C16H11F3N2O2/c17-16(18,19)13-3-1-2-10(6-13)8-21-9-12-7-11(15(22)23)4-5-14(12)20-21/h1-7,9H,8H2,(H,22,23)/p+1
InChIKeyRYKPWQJNBLRMJI-UHFFFAOYSA-O
XLogP3.22
TPSA56.97 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.28
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-[[3-(trifluoromethyl)phenyl]methyl]-1H-indazol-2-ium-5-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 2-[[3-(trifluoromethyl)phenyl]methyl]-1H-indazol-2-ium-5-carboxylic acid?
The IUPAC name of 2-[[3-(trifluoromethyl)phenyl]methyl]-1H-indazol-2-ium-5-carboxylic acid (CID 59633887) is 2-[[3-(trifluoromethyl)phenyl]methyl]-1H-indazol-2-ium-5-carboxylic acid.
What is the SMILES notation for 2-[[3-(trifluoromethyl)phenyl]methyl]-1H-indazol-2-ium-5-carboxylic acid?
The canonical SMILES for 2-[[3-(trifluoromethyl)phenyl]methyl]-1H-indazol-2-ium-5-carboxylic acid is O=C(O)c1ccc2[nH][n+](Cc3cccc(C(F)(F)F)c3)cc2c1.
What is the InChIKey of 2-[[3-(trifluoromethyl)phenyl]methyl]-1H-indazol-2-ium-5-carboxylic acid?
The InChIKey is RYKPWQJNBLRMJI-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H11F3N2O2/c17-16(18,19)13-3-1-2-10(6-13)8-21-9-12-7-11(15(22)23)4-5-14(12)20-21/h1-7,9H,8H2,(H,22,23)/p+1.
What are the key properties of 2-[[3-(trifluoromethyl)phenyl]methyl]-1H-indazol-2-ium-5-carboxylic acid?
2-[[3-(trifluoromethyl)phenyl]methyl]-1H-indazol-2-ium-5-carboxylic acid has a molecular weight of 321.28 g/mol, XLogP of 3.22, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(trifluoromethyl)phenyl]methyl]-1H-indazol-2-ium-5-carboxylic acid is sourced from PubChem (CID 59633887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).