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

C19H15F3N4O3 — CID 2980952

IUPACmethyl 2-[[5-cyclopropyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)c1cc2nc(C3CC3)cc(C(F)(F)F)n2n1
InChIInChI=1S/C19H15F3N4O3/c1-29-18(28)11-4-2-3-5-12(11)24-17(27)14-9-16-23-13(10-6-7-10)8-15(19(20,21)22)26(16)25-14/h2-5,8-10H,6-7H2,1H3,(H,24,27)
InChIKeyPBENBIKZRNZMNG-UHFFFAOYSA-N
MW404.35 g/mol
LogP3.66
Rot. Bonds4

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

methyl 2-[[5-cyclopropyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoate (PubChem CID 2980952) has the molecular formula C19H15F3N4O3 and a molecular weight of 404.35 g/mol. Its IUPAC name is methyl 2-[[5-cyclopropyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[5-cyclopropyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoate
PubChem CID2980952
Molecular FormulaC19H15F3N4O3
Molecular Weight404.35 g/mol
Exact Mass404.11
IUPAC Namemethyl 2-[[5-cyclopropyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)c1cc2nc(C3CC3)cc(C(F)(F)F)n2n1
InChIInChI=1S/C19H15F3N4O3/c1-29-18(28)11-4-2-3-5-12(11)24-17(27)14-9-16-23-13(10-6-7-10)8-15(19(20,21)22)26(16)25-14/h2-5,8-10H,6-7H2,1H3,(H,24,27)
InChIKeyPBENBIKZRNZMNG-UHFFFAOYSA-N
XLogP3.66
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.35
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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
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
Propyl 4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)amino]benzoate
CID 2477717
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
Ethyl 4-{3-[3-(4-fluorophenyl)-2,5,7-trimethylpyrazolo[1,5-A]pyrimidin-6-YL]propanamido}benzoate
CID 16008375
Methyl 2-({[5,7-bis(difluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]carbonyl}amino)benzoate
CID 2978857
1,4-Dimethyl 2-[5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-A]pyrimidine-2-amido]benzene-1,4-dicarboxylate
CID 3531068
Methyl 4-[(2,5-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]benzoate
CID 5308299

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-cyclopropyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoate?
The IUPAC name of methyl 2-[[5-cyclopropyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoate (CID 2980952) is methyl 2-[[5-cyclopropyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[5-cyclopropyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoate?
The canonical SMILES for methyl 2-[[5-cyclopropyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)c1cc2nc(C3CC3)cc(C(F)(F)F)n2n1.
What is the InChIKey of methyl 2-[[5-cyclopropyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoate?
The InChIKey is PBENBIKZRNZMNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3N4O3/c1-29-18(28)11-4-2-3-5-12(11)24-17(27)14-9-16-23-13(10-6-7-10)8-15(19(20,21)22)26(16)25-14/h2-5,8-10H,6-7H2,1H3,(H,24,27).
What are the key properties of methyl 2-[[5-cyclopropyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoate?
methyl 2-[[5-cyclopropyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoate has a molecular weight of 404.35 g/mol, XLogP of 3.66, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-cyclopropyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoate is sourced from PubChem (CID 2980952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).