ethyl 7-[3-[[3-(trifluoromethoxy)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate

C23H17F3N4O4 — CID 24969393

IUPACethyl 7-[3-[[3-(trifluoromethoxy)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1cnn2c(-c3cccc(NC(=O)c4cccc(OC(F)(F)F)c4)c3)ccnc12
InChIInChI=1S/C23H17F3N4O4/c1-2-33-22(32)18-13-28-30-19(9-10-27-20(18)30)14-5-3-7-16(11-14)29-21(31)15-6-4-8-17(12-15)34-23(24,25)26/h3-13H,2H2,1H3,(H,29,31)
InChIKeyUJQMWDXTLBSHIG-UHFFFAOYSA-N
MW470.41 g/mol
LogP4.72
Rot. Bonds6

About ethyl 7-[3-[[3-(trifluoromethoxy)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate

ethyl 7-[3-[[3-(trifluoromethoxy)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate (PubChem CID 24969393) has the molecular formula C23H17F3N4O4 and a molecular weight of 470.41 g/mol. Its IUPAC name is ethyl 7-[3-[[3-(trifluoromethoxy)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 7-[3-[[3-(trifluoromethoxy)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
PubChem CID24969393
Molecular FormulaC23H17F3N4O4
Molecular Weight470.41 g/mol
Exact Mass470.12
IUPAC Nameethyl 7-[3-[[3-(trifluoromethoxy)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1cnn2c(-c3cccc(NC(=O)c4cccc(OC(F)(F)F)c4)c3)ccnc12
InChIInChI=1S/C23H17F3N4O4/c1-2-33-22(32)18-13-28-30-19(9-10-27-20(18)30)14-5-3-7-16(11-14)29-21(31)15-6-4-8-17(12-15)34-23(24,25)26/h3-13H,2H2,1H3,(H,29,31)
InChIKeyUJQMWDXTLBSHIG-UHFFFAOYSA-N
XLogP4.72
TPSA94.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.41
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-[3-[[3-(trifluoromethoxy)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The IUPAC name of ethyl 7-[3-[[3-(trifluoromethoxy)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate (CID 24969393) is ethyl 7-[3-[[3-(trifluoromethoxy)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate.
What is the SMILES notation for ethyl 7-[3-[[3-(trifluoromethoxy)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The canonical SMILES for ethyl 7-[3-[[3-(trifluoromethoxy)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate is CCOC(=O)c1cnn2c(-c3cccc(NC(=O)c4cccc(OC(F)(F)F)c4)c3)ccnc12.
What is the InChIKey of ethyl 7-[3-[[3-(trifluoromethoxy)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The InChIKey is UJQMWDXTLBSHIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F3N4O4/c1-2-33-22(32)18-13-28-30-19(9-10-27-20(18)30)14-5-3-7-16(11-14)29-21(31)15-6-4-8-17(12-15)34-23(24,25)26/h3-13H,2H2,1H3,(H,29,31).
What are the key properties of ethyl 7-[3-[[3-(trifluoromethoxy)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
ethyl 7-[3-[[3-(trifluoromethoxy)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate has a molecular weight of 470.41 g/mol, XLogP of 4.72, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[3-[[3-(trifluoromethoxy)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate is sourced from PubChem (CID 24969393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).