methyl 2-[[4-bromo-1-(2-fluoro-6-methylphenyl)-3-methylpyrazol-5-yl]amino]benzoate

C19H17BrFN3O2 — CID 59286212

IUPACmethyl 2-[[4-bromo-1-(2-fluoro-6-methylphenyl)-3-methylpyrazol-5-yl]amino]benzoate
SMILESCOC(=O)c1ccccc1Nc1c(Br)c(C)nn1-c1c(C)cccc1F
InChIInChI=1S/C19H17BrFN3O2/c1-11-7-6-9-14(21)17(11)24-18(16(20)12(2)23-24)22-15-10-5-4-8-13(15)19(25)26-3/h4-10,22H,1-3H3
InChIKeyLOAFGIKHKUXBPV-UHFFFAOYSA-N
MW418.27 g/mol
LogP4.92
Rot. Bonds4

About methyl 2-[[4-bromo-1-(2-fluoro-6-methylphenyl)-3-methylpyrazol-5-yl]amino]benzoate

methyl 2-[[4-bromo-1-(2-fluoro-6-methylphenyl)-3-methylpyrazol-5-yl]amino]benzoate (PubChem CID 59286212) has the molecular formula C19H17BrFN3O2 and a molecular weight of 418.27 g/mol. Its IUPAC name is methyl 2-[[4-bromo-1-(2-fluoro-6-methylphenyl)-3-methylpyrazol-5-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[4-bromo-1-(2-fluoro-6-methylphenyl)-3-methylpyrazol-5-yl]amino]benzoate
PubChem CID59286212
Molecular FormulaC19H17BrFN3O2
Molecular Weight418.27 g/mol
Exact Mass417.05
IUPAC Namemethyl 2-[[4-bromo-1-(2-fluoro-6-methylphenyl)-3-methylpyrazol-5-yl]amino]benzoate
SMILESCOC(=O)c1ccccc1Nc1c(Br)c(C)nn1-c1c(C)cccc1F
InChIInChI=1S/C19H17BrFN3O2/c1-11-7-6-9-14(21)17(11)24-18(16(20)12(2)23-24)22-15-10-5-4-8-13(15)19(25)26-3/h4-10,22H,1-3H3
InChIKeyLOAFGIKHKUXBPV-UHFFFAOYSA-N
XLogP4.92
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.27
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 2-[[4-bromo-1-(2-fluoro-6-methylphenyl)-3-methylpyrazol-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

2-{[1-(4-methoxyphenyl)-3-methyl-1H-pyrazol-5-yl]amino}benzoic acid
CID 2727739
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 2-[({5-[(2-fluorobenzoyl)amino]-1-phenyl-1H-pyrazol-4-yl}carbonyl)amino]benzoate
CID 1283052
ethyl 2-[({5-[(4-fluorobenzoyl)amino]-1-phenyl-1H-pyrazol-4-yl}carbonyl)amino]benzoate
CID 2174546
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
Ethyl 2-[5-(2-fluorobenzamido)-1-phenyl-1H-pyrazole-4-amido]benzoate
CID 1325467
2-[[3-(1,1,2,2,3,3,3-Heptafluoropropyl)-1-phenylpyrazol-5-yl]amino]benzoic acid
CID 101342302

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-bromo-1-(2-fluoro-6-methylphenyl)-3-methylpyrazol-5-yl]amino]benzoate?
The IUPAC name of methyl 2-[[4-bromo-1-(2-fluoro-6-methylphenyl)-3-methylpyrazol-5-yl]amino]benzoate (CID 59286212) is methyl 2-[[4-bromo-1-(2-fluoro-6-methylphenyl)-3-methylpyrazol-5-yl]amino]benzoate.
What is the SMILES notation for methyl 2-[[4-bromo-1-(2-fluoro-6-methylphenyl)-3-methylpyrazol-5-yl]amino]benzoate?
The canonical SMILES for methyl 2-[[4-bromo-1-(2-fluoro-6-methylphenyl)-3-methylpyrazol-5-yl]amino]benzoate is COC(=O)c1ccccc1Nc1c(Br)c(C)nn1-c1c(C)cccc1F.
What is the InChIKey of methyl 2-[[4-bromo-1-(2-fluoro-6-methylphenyl)-3-methylpyrazol-5-yl]amino]benzoate?
The InChIKey is LOAFGIKHKUXBPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrFN3O2/c1-11-7-6-9-14(21)17(11)24-18(16(20)12(2)23-24)22-15-10-5-4-8-13(15)19(25)26-3/h4-10,22H,1-3H3.
What are the key properties of methyl 2-[[4-bromo-1-(2-fluoro-6-methylphenyl)-3-methylpyrazol-5-yl]amino]benzoate?
methyl 2-[[4-bromo-1-(2-fluoro-6-methylphenyl)-3-methylpyrazol-5-yl]amino]benzoate has a molecular weight of 418.27 g/mol, XLogP of 4.92, 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-1-(2-fluoro-6-methylphenyl)-3-methylpyrazol-5-yl]amino]benzoate is sourced from PubChem (CID 59286212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).