5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid

C12H5Cl2F6N3O2 — CID 14300252

IUPAC5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESNc1c(C(=O)O)c(C(F)(F)F)nn1-c1c(Cl)cc(C(F)(F)F)cc1Cl
InChIInChI=1S/C12H5Cl2F6N3O2/c13-4-1-3(11(15,16)17)2-5(14)7(4)23-9(21)6(10(24)25)8(22-23)12(18,19)20/h1-2H,21H2,(H,24,25)
InChIKeyDLFRHZMLWSDHHC-UHFFFAOYSA-N
MW408.09 g/mol
LogP4.50
Rot. Bonds2

About 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid

5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid (PubChem CID 14300252) has the molecular formula C12H5Cl2F6N3O2 and a molecular weight of 408.09 g/mol. Its IUPAC name is 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid
PubChem CID14300252
Molecular FormulaC12H5Cl2F6N3O2
Molecular Weight408.09 g/mol
Exact Mass406.97
IUPAC Name5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESNc1c(C(=O)O)c(C(F)(F)F)nn1-c1c(Cl)cc(C(F)(F)F)cc1Cl
InChIInChI=1S/C12H5Cl2F6N3O2/c13-4-1-3(11(15,16)17)2-5(14)7(4)23-9(21)6(10(24)25)8(22-23)12(18,19)20/h1-2H,21H2,(H,24,25)
InChIKeyDLFRHZMLWSDHHC-UHFFFAOYSA-N
XLogP4.50
TPSA81.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.09
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrazole-4-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-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid?
The IUPAC name of 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid (CID 14300252) is 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid is Nc1c(C(=O)O)c(C(F)(F)F)nn1-c1c(Cl)cc(C(F)(F)F)cc1Cl.
What is the InChIKey of 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid?
The InChIKey is DLFRHZMLWSDHHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H5Cl2F6N3O2/c13-4-1-3(11(15,16)17)2-5(14)7(4)23-9(21)6(10(24)25)8(22-23)12(18,19)20/h1-2H,21H2,(H,24,25).
What are the key properties of 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid?
5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid has a molecular weight of 408.09 g/mol, XLogP of 4.50, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 14300252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).