1-[2-(4-bromo-2-fluorophenyl)-7-chloropyrazolo[1,5-a]pyrimidin-5-yl]ethanone

C14H8BrClFN3O — CID 158901214

IUPAC1-[2-(4-bromo-2-fluorophenyl)-7-chloropyrazolo[1,5-a]pyrimidin-5-yl]ethanone
SMILESCC(=O)c1cc(Cl)n2nc(-c3ccc(Br)cc3F)cc2n1
InChIInChI=1S/C14H8BrClFN3O/c1-7(21)11-5-13(16)20-14(18-11)6-12(19-20)9-3-2-8(15)4-10(9)17/h2-6H,1H3
InChIKeyJFLWJFLDAQWGMS-UHFFFAOYSA-N
MW368.59 g/mol
LogP4.15
Rot. Bonds2

About 1-[2-(4-bromo-2-fluorophenyl)-7-chloropyrazolo[1,5-a]pyrimidin-5-yl]ethanone

1-[2-(4-bromo-2-fluorophenyl)-7-chloropyrazolo[1,5-a]pyrimidin-5-yl]ethanone (PubChem CID 158901214) has the molecular formula C14H8BrClFN3O and a molecular weight of 368.59 g/mol. Its IUPAC name is 1-[2-(4-bromo-2-fluorophenyl)-7-chloropyrazolo[1,5-a]pyrimidin-5-yl]ethanone.

Molecular Properties

Compound Name1-[2-(4-bromo-2-fluorophenyl)-7-chloropyrazolo[1,5-a]pyrimidin-5-yl]ethanone
PubChem CID158901214
Molecular FormulaC14H8BrClFN3O
Molecular Weight368.59 g/mol
Exact Mass366.95
IUPAC Name1-[2-(4-bromo-2-fluorophenyl)-7-chloropyrazolo[1,5-a]pyrimidin-5-yl]ethanone
SMILESCC(=O)c1cc(Cl)n2nc(-c3ccc(Br)cc3F)cc2n1
InChIInChI=1S/C14H8BrClFN3O/c1-7(21)11-5-13(16)20-14(18-11)6-12(19-20)9-3-2-8(15)4-10(9)17/h2-6H,1H3
InChIKeyJFLWJFLDAQWGMS-UHFFFAOYSA-N
XLogP4.15
TPSA47.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.59
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-bromo-2-fluorophenyl)-7-chloropyrazolo[1,5-a]pyrimidin-5-yl]ethanone?
The IUPAC name of 1-[2-(4-bromo-2-fluorophenyl)-7-chloropyrazolo[1,5-a]pyrimidin-5-yl]ethanone (CID 158901214) is 1-[2-(4-bromo-2-fluorophenyl)-7-chloropyrazolo[1,5-a]pyrimidin-5-yl]ethanone.
What is the SMILES notation for 1-[2-(4-bromo-2-fluorophenyl)-7-chloropyrazolo[1,5-a]pyrimidin-5-yl]ethanone?
The canonical SMILES for 1-[2-(4-bromo-2-fluorophenyl)-7-chloropyrazolo[1,5-a]pyrimidin-5-yl]ethanone is CC(=O)c1cc(Cl)n2nc(-c3ccc(Br)cc3F)cc2n1.
What is the InChIKey of 1-[2-(4-bromo-2-fluorophenyl)-7-chloropyrazolo[1,5-a]pyrimidin-5-yl]ethanone?
The InChIKey is JFLWJFLDAQWGMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8BrClFN3O/c1-7(21)11-5-13(16)20-14(18-11)6-12(19-20)9-3-2-8(15)4-10(9)17/h2-6H,1H3.
What are the key properties of 1-[2-(4-bromo-2-fluorophenyl)-7-chloropyrazolo[1,5-a]pyrimidin-5-yl]ethanone?
1-[2-(4-bromo-2-fluorophenyl)-7-chloropyrazolo[1,5-a]pyrimidin-5-yl]ethanone has a molecular weight of 368.59 g/mol, XLogP of 4.15, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-bromo-2-fluorophenyl)-7-chloropyrazolo[1,5-a]pyrimidin-5-yl]ethanone is sourced from PubChem (CID 158901214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).