ethyl 2-(4-bromo-2-fluorophenyl)-7-(5-fluoro-3-pyridinyl)pyrazolo[1,5-a]pyrimidine-5-carboxylate

C20H13BrF2N4O2 — CID 142600094

IUPACethyl 2-(4-bromo-2-fluorophenyl)-7-(5-fluoro-3-pyridinyl)pyrazolo[1,5-a]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cc(-c2cncc(F)c2)n2nc(-c3ccc(Br)cc3F)cc2n1
InChIInChI=1S/C20H13BrF2N4O2/c1-2-29-20(28)17-7-18(11-5-13(22)10-24-9-11)27-19(25-17)8-16(26-27)14-4-3-12(21)6-15(14)23/h3-10H,2H2,1H3
InChIKeyGUMQKYRMKTWLMK-UHFFFAOYSA-N
MW459.25 g/mol
LogP4.68
Rot. Bonds4

About ethyl 2-(4-bromo-2-fluorophenyl)-7-(5-fluoro-3-pyridinyl)pyrazolo[1,5-a]pyrimidine-5-carboxylate

ethyl 2-(4-bromo-2-fluorophenyl)-7-(5-fluoro-3-pyridinyl)pyrazolo[1,5-a]pyrimidine-5-carboxylate (PubChem CID 142600094) has the molecular formula C20H13BrF2N4O2 and a molecular weight of 459.25 g/mol. Its IUPAC name is ethyl 2-(4-bromo-2-fluorophenyl)-7-(5-fluoro-3-pyridinyl)pyrazolo[1,5-a]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-(4-bromo-2-fluorophenyl)-7-(5-fluoro-3-pyridinyl)pyrazolo[1,5-a]pyrimidine-5-carboxylate
PubChem CID142600094
Molecular FormulaC20H13BrF2N4O2
Molecular Weight459.25 g/mol
Exact Mass458.02
IUPAC Nameethyl 2-(4-bromo-2-fluorophenyl)-7-(5-fluoro-3-pyridinyl)pyrazolo[1,5-a]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cc(-c2cncc(F)c2)n2nc(-c3ccc(Br)cc3F)cc2n1
InChIInChI=1S/C20H13BrF2N4O2/c1-2-29-20(28)17-7-18(11-5-13(22)10-24-9-11)27-19(25-17)8-16(26-27)14-4-3-12(21)6-15(14)23/h3-10H,2H2,1H3
InChIKeyGUMQKYRMKTWLMK-UHFFFAOYSA-N
XLogP4.68
TPSA69.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.25
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-bromo-2-fluorophenyl)-7-(5-fluoro-3-pyridinyl)pyrazolo[1,5-a]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-(4-bromo-2-fluorophenyl)-7-(5-fluoro-3-pyridinyl)pyrazolo[1,5-a]pyrimidine-5-carboxylate (CID 142600094) is ethyl 2-(4-bromo-2-fluorophenyl)-7-(5-fluoro-3-pyridinyl)pyrazolo[1,5-a]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-(4-bromo-2-fluorophenyl)-7-(5-fluoro-3-pyridinyl)pyrazolo[1,5-a]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-(4-bromo-2-fluorophenyl)-7-(5-fluoro-3-pyridinyl)pyrazolo[1,5-a]pyrimidine-5-carboxylate is CCOC(=O)c1cc(-c2cncc(F)c2)n2nc(-c3ccc(Br)cc3F)cc2n1.
What is the InChIKey of ethyl 2-(4-bromo-2-fluorophenyl)-7-(5-fluoro-3-pyridinyl)pyrazolo[1,5-a]pyrimidine-5-carboxylate?
The InChIKey is GUMQKYRMKTWLMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13BrF2N4O2/c1-2-29-20(28)17-7-18(11-5-13(22)10-24-9-11)27-19(25-17)8-16(26-27)14-4-3-12(21)6-15(14)23/h3-10H,2H2,1H3.
What are the key properties of ethyl 2-(4-bromo-2-fluorophenyl)-7-(5-fluoro-3-pyridinyl)pyrazolo[1,5-a]pyrimidine-5-carboxylate?
ethyl 2-(4-bromo-2-fluorophenyl)-7-(5-fluoro-3-pyridinyl)pyrazolo[1,5-a]pyrimidine-5-carboxylate has a molecular weight of 459.25 g/mol, XLogP of 4.68, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-bromo-2-fluorophenyl)-7-(5-fluoro-3-pyridinyl)pyrazolo[1,5-a]pyrimidine-5-carboxylate is sourced from PubChem (CID 142600094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).