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

C20H13F3N4O3S — CID 1101950

IUPACmethyl 2-[[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)c1cc2nc(-c3cccs3)cc(C(F)(F)F)n2n1
InChIInChI=1S/C20H13F3N4O3S/c1-30-19(29)11-5-2-3-6-12(11)25-18(28)14-10-17-24-13(15-7-4-8-31-15)9-16(20(21,22)23)27(17)26-14/h2-10H,1H3,(H,25,28)
InChIKeyJIJCJMKTOJJJEO-UHFFFAOYSA-N
MW446.41 g/mol
LogP4.52
Rot. Bonds4

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

methyl 2-[[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoate (PubChem CID 1101950) has the molecular formula C20H13F3N4O3S and a molecular weight of 446.41 g/mol. Its IUPAC name is methyl 2-[[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoate
PubChem CID1101950
Molecular FormulaC20H13F3N4O3S
Molecular Weight446.41 g/mol
Exact Mass446.07
IUPAC Namemethyl 2-[[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)c1cc2nc(-c3cccs3)cc(C(F)(F)F)n2n1
InChIInChI=1S/C20H13F3N4O3S/c1-30-19(29)11-5-2-3-6-12(11)25-18(28)14-10-17-24-13(15-7-4-8-31-15)9-16(20(21,22)23)27(17)26-14/h2-10H,1H3,(H,25,28)
InChIKeyJIJCJMKTOJJJEO-UHFFFAOYSA-N
XLogP4.52
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.41
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoate?
The IUPAC name of methyl 2-[[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoate (CID 1101950) is methyl 2-[[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoate?
The canonical SMILES for methyl 2-[[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)c1cc2nc(-c3cccs3)cc(C(F)(F)F)n2n1.
What is the InChIKey of methyl 2-[[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoate?
The InChIKey is JIJCJMKTOJJJEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F3N4O3S/c1-30-19(29)11-5-2-3-6-12(11)25-18(28)14-10-17-24-13(15-7-4-8-31-15)9-16(20(21,22)23)27(17)26-14/h2-10H,1H3,(H,25,28).
What are the key properties of methyl 2-[[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoate?
methyl 2-[[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoate has a molecular weight of 446.41 g/mol, XLogP of 4.52, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoate is sourced from PubChem (CID 1101950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).