methyl 2-[[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoate

C23H17F3N4O4 — CID 1365314

IUPACmethyl 2-[[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)c1cc2nc(-c3ccc(OC)cc3)cc(C(F)(F)F)n2n1
InChIInChI=1S/C23H17F3N4O4/c1-33-14-9-7-13(8-10-14)17-11-19(23(24,25)26)30-20(27-17)12-18(29-30)21(31)28-16-6-4-3-5-15(16)22(32)34-2/h3-12H,1-2H3,(H,28,31)
InChIKeyGILKYYVKOPXCAK-UHFFFAOYSA-N
MW470.41 g/mol
LogP4.46
Rot. Bonds5

About methyl 2-[[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoate

methyl 2-[[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoate (PubChem CID 1365314) has the molecular formula C23H17F3N4O4 and a molecular weight of 470.41 g/mol. Its IUPAC name is methyl 2-[[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoate
PubChem CID1365314
Molecular FormulaC23H17F3N4O4
Molecular Weight470.41 g/mol
Exact Mass470.12
IUPAC Namemethyl 2-[[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)c1cc2nc(-c3ccc(OC)cc3)cc(C(F)(F)F)n2n1
InChIInChI=1S/C23H17F3N4O4/c1-33-14-9-7-13(8-10-14)17-11-19(23(24,25)26)30-20(27-17)12-18(29-30)21(31)28-16-6-4-3-5-15(16)22(32)34-2/h3-12H,1-2H3,(H,28,31)
InChIKeyGILKYYVKOPXCAK-UHFFFAOYSA-N
XLogP4.46
TPSA94.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.41
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoate?
The IUPAC name of methyl 2-[[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoate (CID 1365314) is methyl 2-[[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoate?
The canonical SMILES for methyl 2-[[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)c1cc2nc(-c3ccc(OC)cc3)cc(C(F)(F)F)n2n1.
What is the InChIKey of methyl 2-[[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoate?
The InChIKey is GILKYYVKOPXCAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F3N4O4/c1-33-14-9-7-13(8-10-14)17-11-19(23(24,25)26)30-20(27-17)12-18(29-30)21(31)28-16-6-4-3-5-15(16)22(32)34-2/h3-12H,1-2H3,(H,28,31).
What are the key properties of methyl 2-[[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoate?
methyl 2-[[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoate has a molecular weight of 470.41 g/mol, XLogP of 4.46, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoate is sourced from PubChem (CID 1365314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).