ethyl 7-(4-chlorophenyl)-5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate

C21H15ClFN3O2 — CID 15957531

IUPACethyl 7-(4-chlorophenyl)-5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCCOC(=O)c1cc2nc(-c3ccc(F)cc3)cc(-c3ccc(Cl)cc3)n2n1
InChIInChI=1S/C21H15ClFN3O2/c1-2-28-21(27)18-12-20-24-17(13-5-9-16(23)10-6-13)11-19(26(20)25-18)14-3-7-15(22)8-4-14/h3-12H,2H2,1H3
InChIKeyJHQQRNUIAKFQDW-UHFFFAOYSA-N
MW395.82 g/mol
LogP5.03
Rot. Bonds4

About ethyl 7-(4-chlorophenyl)-5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate

ethyl 7-(4-chlorophenyl)-5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate (PubChem CID 15957531) has the molecular formula C21H15ClFN3O2 and a molecular weight of 395.82 g/mol. Its IUPAC name is ethyl 7-(4-chlorophenyl)-5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 7-(4-chlorophenyl)-5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate
PubChem CID15957531
Molecular FormulaC21H15ClFN3O2
Molecular Weight395.82 g/mol
Exact Mass395.08
IUPAC Nameethyl 7-(4-chlorophenyl)-5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCCOC(=O)c1cc2nc(-c3ccc(F)cc3)cc(-c3ccc(Cl)cc3)n2n1
InChIInChI=1S/C21H15ClFN3O2/c1-2-28-21(27)18-12-20-24-17(13-5-9-16(23)10-6-13)11-19(26(20)25-18)14-3-7-15(22)8-4-14/h3-12H,2H2,1H3
InChIKeyJHQQRNUIAKFQDW-UHFFFAOYSA-N
XLogP5.03
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.82
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-(4-chlorophenyl)-5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate?
The IUPAC name of ethyl 7-(4-chlorophenyl)-5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate (CID 15957531) is ethyl 7-(4-chlorophenyl)-5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate.
What is the SMILES notation for ethyl 7-(4-chlorophenyl)-5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate?
The canonical SMILES for ethyl 7-(4-chlorophenyl)-5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate is CCOC(=O)c1cc2nc(-c3ccc(F)cc3)cc(-c3ccc(Cl)cc3)n2n1.
What is the InChIKey of ethyl 7-(4-chlorophenyl)-5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate?
The InChIKey is JHQQRNUIAKFQDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClFN3O2/c1-2-28-21(27)18-12-20-24-17(13-5-9-16(23)10-6-13)11-19(26(20)25-18)14-3-7-15(22)8-4-14/h3-12H,2H2,1H3.
What are the key properties of ethyl 7-(4-chlorophenyl)-5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate?
ethyl 7-(4-chlorophenyl)-5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate has a molecular weight of 395.82 g/mol, XLogP of 5.03, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-(4-chlorophenyl)-5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate is sourced from PubChem (CID 15957531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).