ethyl 2-(4-bromo-2-fluorophenyl)-7-pyrimidin-5-ylpyrazolo[1,5-a]pyrimidine-5-carboxylate

C19H13BrFN5O2 — CID 142600030

IUPACethyl 2-(4-bromo-2-fluorophenyl)-7-pyrimidin-5-ylpyrazolo[1,5-a]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cc(-c2cncnc2)n2nc(-c3ccc(Br)cc3F)cc2n1
InChIInChI=1S/C19H13BrFN5O2/c1-2-28-19(27)16-6-17(11-8-22-10-23-9-11)26-18(24-16)7-15(25-26)13-4-3-12(20)5-14(13)21/h3-10H,2H2,1H3
InChIKeyUGXBWESOAAPTSL-UHFFFAOYSA-N
MW442.25 g/mol
LogP3.93
Rot. Bonds4

About ethyl 2-(4-bromo-2-fluorophenyl)-7-pyrimidin-5-ylpyrazolo[1,5-a]pyrimidine-5-carboxylate

ethyl 2-(4-bromo-2-fluorophenyl)-7-pyrimidin-5-ylpyrazolo[1,5-a]pyrimidine-5-carboxylate (PubChem CID 142600030) has the molecular formula C19H13BrFN5O2 and a molecular weight of 442.25 g/mol. Its IUPAC name is ethyl 2-(4-bromo-2-fluorophenyl)-7-pyrimidin-5-ylpyrazolo[1,5-a]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-(4-bromo-2-fluorophenyl)-7-pyrimidin-5-ylpyrazolo[1,5-a]pyrimidine-5-carboxylate
PubChem CID142600030
Molecular FormulaC19H13BrFN5O2
Molecular Weight442.25 g/mol
Exact Mass441.02
IUPAC Nameethyl 2-(4-bromo-2-fluorophenyl)-7-pyrimidin-5-ylpyrazolo[1,5-a]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cc(-c2cncnc2)n2nc(-c3ccc(Br)cc3F)cc2n1
InChIInChI=1S/C19H13BrFN5O2/c1-2-28-19(27)16-6-17(11-8-22-10-23-9-11)26-18(24-16)7-15(25-26)13-4-3-12(20)5-14(13)21/h3-10H,2H2,1H3
InChIKeyUGXBWESOAAPTSL-UHFFFAOYSA-N
XLogP3.93
TPSA82.27 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.25
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-bromo-2-fluorophenyl)-7-pyrimidin-5-ylpyrazolo[1,5-a]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-(4-bromo-2-fluorophenyl)-7-pyrimidin-5-ylpyrazolo[1,5-a]pyrimidine-5-carboxylate (CID 142600030) is ethyl 2-(4-bromo-2-fluorophenyl)-7-pyrimidin-5-ylpyrazolo[1,5-a]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-(4-bromo-2-fluorophenyl)-7-pyrimidin-5-ylpyrazolo[1,5-a]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-(4-bromo-2-fluorophenyl)-7-pyrimidin-5-ylpyrazolo[1,5-a]pyrimidine-5-carboxylate is CCOC(=O)c1cc(-c2cncnc2)n2nc(-c3ccc(Br)cc3F)cc2n1.
What is the InChIKey of ethyl 2-(4-bromo-2-fluorophenyl)-7-pyrimidin-5-ylpyrazolo[1,5-a]pyrimidine-5-carboxylate?
The InChIKey is UGXBWESOAAPTSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13BrFN5O2/c1-2-28-19(27)16-6-17(11-8-22-10-23-9-11)26-18(24-16)7-15(25-26)13-4-3-12(20)5-14(13)21/h3-10H,2H2,1H3.
What are the key properties of ethyl 2-(4-bromo-2-fluorophenyl)-7-pyrimidin-5-ylpyrazolo[1,5-a]pyrimidine-5-carboxylate?
ethyl 2-(4-bromo-2-fluorophenyl)-7-pyrimidin-5-ylpyrazolo[1,5-a]pyrimidine-5-carboxylate has a molecular weight of 442.25 g/mol, XLogP of 3.93, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-bromo-2-fluorophenyl)-7-pyrimidin-5-ylpyrazolo[1,5-a]pyrimidine-5-carboxylate is sourced from PubChem (CID 142600030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).