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

C24H19F3N4O3 — CID 24969668

IUPACethyl 7-[3-[[4-methyl-3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1cnn2c(-c3cccc(NC(=O)c4ccc(C)c(C(F)(F)F)c4)c3)ccnc12
InChIInChI=1S/C24H19F3N4O3/c1-3-34-23(33)18-13-29-31-20(9-10-28-21(18)31)15-5-4-6-17(11-15)30-22(32)16-8-7-14(2)19(12-16)24(25,26)27/h4-13H,3H2,1-2H3,(H,30,32)
InChIKeyLNEZCTJJIDDWKC-UHFFFAOYSA-N
MW468.44 g/mol
LogP5.15
Rot. Bonds5

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

ethyl 7-[3-[[4-methyl-3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate (PubChem CID 24969668) has the molecular formula C24H19F3N4O3 and a molecular weight of 468.44 g/mol. Its IUPAC name is ethyl 7-[3-[[4-methyl-3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 7-[3-[[4-methyl-3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
PubChem CID24969668
Molecular FormulaC24H19F3N4O3
Molecular Weight468.44 g/mol
Exact Mass468.14
IUPAC Nameethyl 7-[3-[[4-methyl-3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1cnn2c(-c3cccc(NC(=O)c4ccc(C)c(C(F)(F)F)c4)c3)ccnc12
InChIInChI=1S/C24H19F3N4O3/c1-3-34-23(33)18-13-29-31-20(9-10-28-21(18)31)15-5-4-6-17(11-15)30-22(32)16-8-7-14(2)19(12-16)24(25,26)27/h4-13H,3H2,1-2H3,(H,30,32)
InChIKeyLNEZCTJJIDDWKC-UHFFFAOYSA-N
XLogP5.15
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.44
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-[3-[[4-methyl-3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The IUPAC name of ethyl 7-[3-[[4-methyl-3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate (CID 24969668) is ethyl 7-[3-[[4-methyl-3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate.
What is the SMILES notation for ethyl 7-[3-[[4-methyl-3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The canonical SMILES for ethyl 7-[3-[[4-methyl-3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate is CCOC(=O)c1cnn2c(-c3cccc(NC(=O)c4ccc(C)c(C(F)(F)F)c4)c3)ccnc12.
What is the InChIKey of ethyl 7-[3-[[4-methyl-3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The InChIKey is LNEZCTJJIDDWKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F3N4O3/c1-3-34-23(33)18-13-29-31-20(9-10-28-21(18)31)15-5-4-6-17(11-15)30-22(32)16-8-7-14(2)19(12-16)24(25,26)27/h4-13H,3H2,1-2H3,(H,30,32).
What are the key properties of ethyl 7-[3-[[4-methyl-3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
ethyl 7-[3-[[4-methyl-3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate has a molecular weight of 468.44 g/mol, XLogP of 5.15, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[3-[[4-methyl-3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate is sourced from PubChem (CID 24969668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).