ethyl 7-[3-[[4-fluoro-2-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate

C23H16F4N4O3 — CID 24968939

IUPACethyl 7-[3-[[4-fluoro-2-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1cnn2c(-c3cccc(NC(=O)c4ccc(F)cc4C(F)(F)F)c3)ccnc12
InChIInChI=1S/C23H16F4N4O3/c1-2-34-22(33)17-12-29-31-19(8-9-28-20(17)31)13-4-3-5-15(10-13)30-21(32)16-7-6-14(24)11-18(16)23(25,26)27/h3-12H,2H2,1H3,(H,30,32)
InChIKeyYARCJPSOEYYZMU-UHFFFAOYSA-N
MW472.40 g/mol
LogP4.98
Rot. Bonds5

About ethyl 7-[3-[[4-fluoro-2-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate

ethyl 7-[3-[[4-fluoro-2-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate (PubChem CID 24968939) has the molecular formula C23H16F4N4O3 and a molecular weight of 472.40 g/mol. Its IUPAC name is ethyl 7-[3-[[4-fluoro-2-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 7-[3-[[4-fluoro-2-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
PubChem CID24968939
Molecular FormulaC23H16F4N4O3
Molecular Weight472.40 g/mol
Exact Mass472.12
IUPAC Nameethyl 7-[3-[[4-fluoro-2-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1cnn2c(-c3cccc(NC(=O)c4ccc(F)cc4C(F)(F)F)c3)ccnc12
InChIInChI=1S/C23H16F4N4O3/c1-2-34-22(33)17-12-29-31-19(8-9-28-20(17)31)13-4-3-5-15(10-13)30-21(32)16-7-6-14(24)11-18(16)23(25,26)27/h3-12H,2H2,1H3,(H,30,32)
InChIKeyYARCJPSOEYYZMU-UHFFFAOYSA-N
XLogP4.98
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.40
LogP ≤ 54.98
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-fluoro-2-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The IUPAC name of ethyl 7-[3-[[4-fluoro-2-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate (CID 24968939) is ethyl 7-[3-[[4-fluoro-2-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate.
What is the SMILES notation for ethyl 7-[3-[[4-fluoro-2-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The canonical SMILES for ethyl 7-[3-[[4-fluoro-2-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate is CCOC(=O)c1cnn2c(-c3cccc(NC(=O)c4ccc(F)cc4C(F)(F)F)c3)ccnc12.
What is the InChIKey of ethyl 7-[3-[[4-fluoro-2-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The InChIKey is YARCJPSOEYYZMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F4N4O3/c1-2-34-22(33)17-12-29-31-19(8-9-28-20(17)31)13-4-3-5-15(10-13)30-21(32)16-7-6-14(24)11-18(16)23(25,26)27/h3-12H,2H2,1H3,(H,30,32).
What are the key properties of ethyl 7-[3-[[4-fluoro-2-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
ethyl 7-[3-[[4-fluoro-2-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate has a molecular weight of 472.40 g/mol, XLogP of 4.98, 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-fluoro-2-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate is sourced from PubChem (CID 24968939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).