methyl 2-[[4-bromo-3-methyl-1-[2-(trifluoromethyl)phenyl]pyrazol-5-yl]amino]benzoate

C19H15BrF3N3O2 — CID 59286236

IUPACmethyl 2-[[4-bromo-3-methyl-1-[2-(trifluoromethyl)phenyl]pyrazol-5-yl]amino]benzoate
SMILESCOC(=O)c1ccccc1Nc1c(Br)c(C)nn1-c1ccccc1C(F)(F)F
InChIInChI=1S/C19H15BrF3N3O2/c1-11-16(20)17(24-14-9-5-3-7-12(14)18(27)28-2)26(25-11)15-10-6-4-8-13(15)19(21,22)23/h3-10,24H,1-2H3
InChIKeyJHHZTDVGJWUTGU-UHFFFAOYSA-N
MW454.25 g/mol
LogP5.49
Rot. Bonds4

About methyl 2-[[4-bromo-3-methyl-1-[2-(trifluoromethyl)phenyl]pyrazol-5-yl]amino]benzoate

methyl 2-[[4-bromo-3-methyl-1-[2-(trifluoromethyl)phenyl]pyrazol-5-yl]amino]benzoate (PubChem CID 59286236) has the molecular formula C19H15BrF3N3O2 and a molecular weight of 454.25 g/mol. Its IUPAC name is methyl 2-[[4-bromo-3-methyl-1-[2-(trifluoromethyl)phenyl]pyrazol-5-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[4-bromo-3-methyl-1-[2-(trifluoromethyl)phenyl]pyrazol-5-yl]amino]benzoate
PubChem CID59286236
Molecular FormulaC19H15BrF3N3O2
Molecular Weight454.25 g/mol
Exact Mass453.03
IUPAC Namemethyl 2-[[4-bromo-3-methyl-1-[2-(trifluoromethyl)phenyl]pyrazol-5-yl]amino]benzoate
SMILESCOC(=O)c1ccccc1Nc1c(Br)c(C)nn1-c1ccccc1C(F)(F)F
InChIInChI=1S/C19H15BrF3N3O2/c1-11-16(20)17(24-14-9-5-3-7-12(14)18(27)28-2)26(25-11)15-10-6-4-8-13(15)19(21,22)23/h3-10,24H,1-2H3
InChIKeyJHHZTDVGJWUTGU-UHFFFAOYSA-N
XLogP5.49
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.25
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 2-[[4-bromo-3-methyl-1-[2-(trifluoromethyl)phenyl]pyrazol-5-yl]amino]benzoate with MolForge

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

Launch Full Analysis

Related Compounds

Methyl 2-[(2,5-dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]benzoate
CID 5308141
Ethyl 2-[(2,5-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]benzoate
CID 5308692
2-(5-amino-3-methyl-1H-pyrazol-1-yl)benzoic acid
CID 700538
2-(5-Anilino-3-methylpyrazol-1-yl)benzoic acid
CID 2381421
2-[(3-methyl-1-phenyl-1H-pyrazol-5-yl)amino]benzoic acid
CID 2727736
methyl 4-((3-methyl-1-phenyl-1H-pyrazol-5-yl)carbamoyl)benzoate
CID 44051569
Methyl 2-[[2-(2,5-dimethylphenyl)-4,5-dimethylpyrazol-3-yl]amino]benzoate
CID 163663116
Methyl 2-[[3-bromo-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoate
CID 1049293
2-[[3-(1,1,2,2,3,3,3-Heptafluoropropyl)-1-phenylpyrazol-5-yl]amino]benzoic acid
CID 101342302
2-[[3-(3-Chloro-1,1,2,2,3,3-hexafluoropropyl)-1-phenylpyrazol-5-yl]amino]benzoic acid
CID 101342304
4-Chloro-2-[[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]amino]benzoic acid
CID 101342305
2-{[3-(4-fluorophenyl)-1-(2-methylphenyl)-1H-pyrazol-5-yl]amino}benzoic acid
CID 10045746

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-bromo-3-methyl-1-[2-(trifluoromethyl)phenyl]pyrazol-5-yl]amino]benzoate?
The IUPAC name of methyl 2-[[4-bromo-3-methyl-1-[2-(trifluoromethyl)phenyl]pyrazol-5-yl]amino]benzoate (CID 59286236) is methyl 2-[[4-bromo-3-methyl-1-[2-(trifluoromethyl)phenyl]pyrazol-5-yl]amino]benzoate.
What is the SMILES notation for methyl 2-[[4-bromo-3-methyl-1-[2-(trifluoromethyl)phenyl]pyrazol-5-yl]amino]benzoate?
The canonical SMILES for methyl 2-[[4-bromo-3-methyl-1-[2-(trifluoromethyl)phenyl]pyrazol-5-yl]amino]benzoate is COC(=O)c1ccccc1Nc1c(Br)c(C)nn1-c1ccccc1C(F)(F)F.
What is the InChIKey of methyl 2-[[4-bromo-3-methyl-1-[2-(trifluoromethyl)phenyl]pyrazol-5-yl]amino]benzoate?
The InChIKey is JHHZTDVGJWUTGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrF3N3O2/c1-11-16(20)17(24-14-9-5-3-7-12(14)18(27)28-2)26(25-11)15-10-6-4-8-13(15)19(21,22)23/h3-10,24H,1-2H3.
What are the key properties of methyl 2-[[4-bromo-3-methyl-1-[2-(trifluoromethyl)phenyl]pyrazol-5-yl]amino]benzoate?
methyl 2-[[4-bromo-3-methyl-1-[2-(trifluoromethyl)phenyl]pyrazol-5-yl]amino]benzoate has a molecular weight of 454.25 g/mol, XLogP of 5.49, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-bromo-3-methyl-1-[2-(trifluoromethyl)phenyl]pyrazol-5-yl]amino]benzoate is sourced from PubChem (CID 59286236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).