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

C16H11BrF3N3O2 — CID 1111210

IUPACethyl 5-(4-bromophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1cnn2c(C(F)(F)F)cc(-c3ccc(Br)cc3)nc12
InChIInChI=1S/C16H11BrF3N3O2/c1-2-25-15(24)11-8-21-23-13(16(18,19)20)7-12(22-14(11)23)9-3-5-10(17)6-4-9/h3-8H,2H2,1H3
InChIKeyJEJPGRCKBZBBLX-UHFFFAOYSA-N
MW414.18 g/mol
LogP4.35
Rot. Bonds3

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

ethyl 5-(4-bromophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate (PubChem CID 1111210) has the molecular formula C16H11BrF3N3O2 and a molecular weight of 414.18 g/mol. Its IUPAC name is ethyl 5-(4-bromophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(4-bromophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate
PubChem CID1111210
Molecular FormulaC16H11BrF3N3O2
Molecular Weight414.18 g/mol
Exact Mass413.00
IUPAC Nameethyl 5-(4-bromophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1cnn2c(C(F)(F)F)cc(-c3ccc(Br)cc3)nc12
InChIInChI=1S/C16H11BrF3N3O2/c1-2-25-15(24)11-8-21-23-13(16(18,19)20)7-12(22-14(11)23)9-3-5-10(17)6-4-9/h3-8H,2H2,1H3
InChIKeyJEJPGRCKBZBBLX-UHFFFAOYSA-N
XLogP4.35
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.18
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(4-bromophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The IUPAC name of ethyl 5-(4-bromophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate (CID 1111210) is ethyl 5-(4-bromophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate.
What is the SMILES notation for ethyl 5-(4-bromophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The canonical SMILES for ethyl 5-(4-bromophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate is CCOC(=O)c1cnn2c(C(F)(F)F)cc(-c3ccc(Br)cc3)nc12.
What is the InChIKey of ethyl 5-(4-bromophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The InChIKey is JEJPGRCKBZBBLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrF3N3O2/c1-2-25-15(24)11-8-21-23-13(16(18,19)20)7-12(22-14(11)23)9-3-5-10(17)6-4-9/h3-8H,2H2,1H3.
What are the key properties of ethyl 5-(4-bromophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate?
ethyl 5-(4-bromophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate has a molecular weight of 414.18 g/mol, XLogP of 4.35, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4-bromophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate is sourced from PubChem (CID 1111210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).