ethyl 7-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-2-carboxylate

C23H17F3N4O3 — CID 69131042

IUPACethyl 7-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCCOC(=O)c1cc2nccc(-c3cccc(NC(=O)c4cccc(C(F)(F)F)c4)c3)n2n1
InChIInChI=1S/C23H17F3N4O3/c1-2-33-22(32)18-13-20-27-10-9-19(30(20)29-18)14-5-4-8-17(12-14)28-21(31)15-6-3-7-16(11-15)23(24,25)26/h3-13H,2H2,1H3,(H,28,31)
InChIKeyAQSLIIGESPZIFW-UHFFFAOYSA-N
MW454.41 g/mol
LogP4.84
Rot. Bonds5

About ethyl 7-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-2-carboxylate

ethyl 7-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-2-carboxylate (PubChem CID 69131042) has the molecular formula C23H17F3N4O3 and a molecular weight of 454.41 g/mol. Its IUPAC name is ethyl 7-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 7-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-2-carboxylate
PubChem CID69131042
Molecular FormulaC23H17F3N4O3
Molecular Weight454.41 g/mol
Exact Mass454.13
IUPAC Nameethyl 7-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCCOC(=O)c1cc2nccc(-c3cccc(NC(=O)c4cccc(C(F)(F)F)c4)c3)n2n1
InChIInChI=1S/C23H17F3N4O3/c1-2-33-22(32)18-13-20-27-10-9-19(30(20)29-18)14-5-4-8-17(12-14)28-21(31)15-6-3-7-16(11-15)23(24,25)26/h3-13H,2H2,1H3,(H,28,31)
InChIKeyAQSLIIGESPZIFW-UHFFFAOYSA-N
XLogP4.84
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.41
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-2-carboxylate?
The IUPAC name of ethyl 7-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-2-carboxylate (CID 69131042) is ethyl 7-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-2-carboxylate.
What is the SMILES notation for ethyl 7-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-2-carboxylate?
The canonical SMILES for ethyl 7-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-2-carboxylate is CCOC(=O)c1cc2nccc(-c3cccc(NC(=O)c4cccc(C(F)(F)F)c4)c3)n2n1.
What is the InChIKey of ethyl 7-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-2-carboxylate?
The InChIKey is AQSLIIGESPZIFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F3N4O3/c1-2-33-22(32)18-13-20-27-10-9-19(30(20)29-18)14-5-4-8-17(12-14)28-21(31)15-6-3-7-16(11-15)23(24,25)26/h3-13H,2H2,1H3,(H,28,31).
What are the key properties of ethyl 7-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-2-carboxylate?
ethyl 7-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-2-carboxylate has a molecular weight of 454.41 g/mol, XLogP of 4.84, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-2-carboxylate is sourced from PubChem (CID 69131042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).