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

C23H18F3N5O3 — CID 24969749

IUPACethyl 7-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1cnn2c(-c3cccc(NC(=O)Nc4cccc(C(F)(F)F)c4)c3)ccnc12
InChIInChI=1S/C23H18F3N5O3/c1-2-34-21(32)18-13-28-31-19(9-10-27-20(18)31)14-5-3-7-16(11-14)29-22(33)30-17-8-4-6-15(12-17)23(24,25)26/h3-13H,2H2,1H3,(H2,29,30,33)
InChIKeyCZTSQNOAVFMDAC-UHFFFAOYSA-N
MW469.42 g/mol
LogP5.24
Rot. Bonds5

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

ethyl 7-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate (PubChem CID 24969749) has the molecular formula C23H18F3N5O3 and a molecular weight of 469.42 g/mol. Its IUPAC name is ethyl 7-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 7-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
PubChem CID24969749
Molecular FormulaC23H18F3N5O3
Molecular Weight469.42 g/mol
Exact Mass469.14
IUPAC Nameethyl 7-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1cnn2c(-c3cccc(NC(=O)Nc4cccc(C(F)(F)F)c4)c3)ccnc12
InChIInChI=1S/C23H18F3N5O3/c1-2-34-21(32)18-13-28-31-19(9-10-27-20(18)31)14-5-3-7-16(11-14)29-22(33)30-17-8-4-6-15(12-17)23(24,25)26/h3-13H,2H2,1H3,(H2,29,30,33)
InChIKeyCZTSQNOAVFMDAC-UHFFFAOYSA-N
XLogP5.24
TPSA97.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.42
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The IUPAC name of ethyl 7-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate (CID 24969749) is ethyl 7-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate.
What is the SMILES notation for ethyl 7-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The canonical SMILES for ethyl 7-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate is CCOC(=O)c1cnn2c(-c3cccc(NC(=O)Nc4cccc(C(F)(F)F)c4)c3)ccnc12.
What is the InChIKey of ethyl 7-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The InChIKey is CZTSQNOAVFMDAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F3N5O3/c1-2-34-21(32)18-13-28-31-19(9-10-27-20(18)31)14-5-3-7-16(11-14)29-22(33)30-17-8-4-6-15(12-17)23(24,25)26/h3-13H,2H2,1H3,(H2,29,30,33).
What are the key properties of ethyl 7-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
ethyl 7-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate has a molecular weight of 469.42 g/mol, XLogP of 5.24, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate is sourced from PubChem (CID 24969749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).