ethyl 7-[3-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate

C24H20F3N5O3 — CID 24969040

IUPACethyl 7-[3-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1cnn2c(-c3cccc(NC(=O)Nc4ccc(C)c(C(F)(F)F)c4)c3)ccnc12
InChIInChI=1S/C24H20F3N5O3/c1-3-35-22(33)18-13-29-32-20(9-10-28-21(18)32)15-5-4-6-16(11-15)30-23(34)31-17-8-7-14(2)19(12-17)24(25,26)27/h4-13H,3H2,1-2H3,(H2,30,31,34)
InChIKeyFPSRNOKVAICOEK-UHFFFAOYSA-N
MW483.45 g/mol
LogP5.54
Rot. Bonds5

About ethyl 7-[3-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate

ethyl 7-[3-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate (PubChem CID 24969040) has the molecular formula C24H20F3N5O3 and a molecular weight of 483.45 g/mol. Its IUPAC name is ethyl 7-[3-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 7-[3-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
PubChem CID24969040
Molecular FormulaC24H20F3N5O3
Molecular Weight483.45 g/mol
Exact Mass483.15
IUPAC Nameethyl 7-[3-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1cnn2c(-c3cccc(NC(=O)Nc4ccc(C)c(C(F)(F)F)c4)c3)ccnc12
InChIInChI=1S/C24H20F3N5O3/c1-3-35-22(33)18-13-29-32-20(9-10-28-21(18)32)15-5-4-6-16(11-15)30-23(34)31-17-8-7-14(2)19(12-17)24(25,26)27/h4-13H,3H2,1-2H3,(H2,30,31,34)
InChIKeyFPSRNOKVAICOEK-UHFFFAOYSA-N
XLogP5.54
TPSA97.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.45
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-[3-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The IUPAC name of ethyl 7-[3-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate (CID 24969040) is ethyl 7-[3-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate.
What is the SMILES notation for ethyl 7-[3-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The canonical SMILES for ethyl 7-[3-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate is CCOC(=O)c1cnn2c(-c3cccc(NC(=O)Nc4ccc(C)c(C(F)(F)F)c4)c3)ccnc12.
What is the InChIKey of ethyl 7-[3-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The InChIKey is FPSRNOKVAICOEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3N5O3/c1-3-35-22(33)18-13-29-32-20(9-10-28-21(18)32)15-5-4-6-16(11-15)30-23(34)31-17-8-7-14(2)19(12-17)24(25,26)27/h4-13H,3H2,1-2H3,(H2,30,31,34).
What are the key properties of ethyl 7-[3-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
ethyl 7-[3-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate has a molecular weight of 483.45 g/mol, XLogP of 5.54, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[3-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate is sourced from PubChem (CID 24969040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).