ethyl 3-(4-fluorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-6-carboxylate

C16H11F4N3O2 — CID 1481775

IUPACethyl 3-(4-fluorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1cnc2c(-c3ccc(F)cc3)cnn2c1C(F)(F)F
InChIInChI=1S/C16H11F4N3O2/c1-2-25-15(24)12-7-21-14-11(9-3-5-10(17)6-4-9)8-22-23(14)13(12)16(18,19)20/h3-8H,2H2,1H3
InChIKeyAMTDFAXWGKDIQS-UHFFFAOYSA-N
MW353.28 g/mol
LogP3.73
Rot. Bonds3

About ethyl 3-(4-fluorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-6-carboxylate

ethyl 3-(4-fluorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 1481775) has the molecular formula C16H11F4N3O2 and a molecular weight of 353.28 g/mol. Its IUPAC name is ethyl 3-(4-fluorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 3-(4-fluorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID1481775
Molecular FormulaC16H11F4N3O2
Molecular Weight353.28 g/mol
Exact Mass353.08
IUPAC Nameethyl 3-(4-fluorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1cnc2c(-c3ccc(F)cc3)cnn2c1C(F)(F)F
InChIInChI=1S/C16H11F4N3O2/c1-2-25-15(24)12-7-21-14-11(9-3-5-10(17)6-4-9)8-22-23(14)13(12)16(18,19)20/h3-8H,2H2,1H3
InChIKeyAMTDFAXWGKDIQS-UHFFFAOYSA-N
XLogP3.73
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.28
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-fluorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 3-(4-fluorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-6-carboxylate (CID 1481775) is ethyl 3-(4-fluorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 3-(4-fluorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 3-(4-fluorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-6-carboxylate is CCOC(=O)c1cnc2c(-c3ccc(F)cc3)cnn2c1C(F)(F)F.
What is the InChIKey of ethyl 3-(4-fluorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is AMTDFAXWGKDIQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F4N3O2/c1-2-25-15(24)12-7-21-14-11(9-3-5-10(17)6-4-9)8-22-23(14)13(12)16(18,19)20/h3-8H,2H2,1H3.
What are the key properties of ethyl 3-(4-fluorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-6-carboxylate?
ethyl 3-(4-fluorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 353.28 g/mol, XLogP of 3.73, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-fluorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 1481775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).