methyl 2-[[3-bromo-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoate

C22H14BrF3N4O3 — CID 1049293

IUPACmethyl 2-[[3-bromo-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)c1nn2c(C(F)(F)F)cc(-c3ccccc3)nc2c1Br
InChIInChI=1S/C22H14BrF3N4O3/c1-33-21(32)13-9-5-6-10-14(13)28-20(31)18-17(23)19-27-15(12-7-3-2-4-8-12)11-16(22(24,25)26)30(19)29-18/h2-11H,1H3,(H,28,31)
InChIKeyUECUHJMISZQVFI-UHFFFAOYSA-N
MW519.28 g/mol
LogP5.22
Rot. Bonds4

About methyl 2-[[3-bromo-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoate

methyl 2-[[3-bromo-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoate (PubChem CID 1049293) has the molecular formula C22H14BrF3N4O3 and a molecular weight of 519.28 g/mol. Its IUPAC name is methyl 2-[[3-bromo-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[3-bromo-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoate
PubChem CID1049293
Molecular FormulaC22H14BrF3N4O3
Molecular Weight519.28 g/mol
Exact Mass518.02
IUPAC Namemethyl 2-[[3-bromo-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)c1nn2c(C(F)(F)F)cc(-c3ccccc3)nc2c1Br
InChIInChI=1S/C22H14BrF3N4O3/c1-33-21(32)13-9-5-6-10-14(13)28-20(31)18-17(23)19-27-15(12-7-3-2-4-8-12)11-16(22(24,25)26)30(19)29-18/h2-11H,1H3,(H,28,31)
InChIKeyUECUHJMISZQVFI-UHFFFAOYSA-N
XLogP5.22
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.28
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-[[3-bromo-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoate with MolForge

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Related Compounds

Methyl 2-({[5-cyclopropyl-7-(difluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]carbonyl}amino)benzoate
CID 2164709
Methyl 2-({[7-(difluoromethyl)-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]carbonyl}amino)benzoate
CID 1093900
N-(3-acetylphenyl)-5-(4-bromophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1111193
3-bromo-5-(4-methoxyphenyl)-7-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1716420
Methyl 2-{[(6-bromopyrazolo[1,5-a]pyrimidin-2-yl)carbonyl]amino}benzoate
CID 2235559
Methyl 2-{[(5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)carbonyl]amino}benzoate
CID 2243291
Methyl 2-({[5-cyclopropyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]carbonyl}amino)benzoate
CID 2980952
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
Methyl 2-{3-[2-(4-chlorophenyl)-5,7-dimethylpyrazolo[1,5-A]pyrimidin-6-YL]propanamido}benzoate
CID 16008408
1,4-Dimethyl 2-[5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-A]pyrimidine-2-amido]benzene-1,4-dicarboxylate
CID 3531068
Methyl 2-[(5,7-dimethyl-8-hydropyrazolo[1,5-a]pyrimidin-3-yl)carbonylamino]ben zoate
CID 1097818

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-bromo-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoate?
The IUPAC name of methyl 2-[[3-bromo-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoate (CID 1049293) is methyl 2-[[3-bromo-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[3-bromo-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoate?
The canonical SMILES for methyl 2-[[3-bromo-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)c1nn2c(C(F)(F)F)cc(-c3ccccc3)nc2c1Br.
What is the InChIKey of methyl 2-[[3-bromo-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoate?
The InChIKey is UECUHJMISZQVFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14BrF3N4O3/c1-33-21(32)13-9-5-6-10-14(13)28-20(31)18-17(23)19-27-15(12-7-3-2-4-8-12)11-16(22(24,25)26)30(19)29-18/h2-11H,1H3,(H,28,31).
What are the key properties of methyl 2-[[3-bromo-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoate?
methyl 2-[[3-bromo-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoate has a molecular weight of 519.28 g/mol, XLogP of 5.22, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-bromo-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoate is sourced from PubChem (CID 1049293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).