2-(4-bromophenyl)-6-chloro-5-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one

C13H9BrClN3O — CID 810755

IUPAC2-(4-bromophenyl)-6-chloro-5-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCc1nc2cc(-c3ccc(Br)cc3)[nH]n2c(=O)c1Cl
InChIInChI=1S/C13H9BrClN3O/c1-7-12(15)13(19)18-11(16-7)6-10(17-18)8-2-4-9(14)5-3-8/h2-6,17H,1H3
InChIKeyHWJSABXGOVTHQK-UHFFFAOYSA-N
MW338.59 g/mol
LogP3.41
Rot. Bonds1

About 2-(4-bromophenyl)-6-chloro-5-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one

2-(4-bromophenyl)-6-chloro-5-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 810755) has the molecular formula C13H9BrClN3O and a molecular weight of 338.59 g/mol. Its IUPAC name is 2-(4-bromophenyl)-6-chloro-5-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name2-(4-bromophenyl)-6-chloro-5-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
PubChem CID810755
Molecular FormulaC13H9BrClN3O
Molecular Weight338.59 g/mol
Exact Mass336.96
IUPAC Name2-(4-bromophenyl)-6-chloro-5-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCc1nc2cc(-c3ccc(Br)cc3)[nH]n2c(=O)c1Cl
InChIInChI=1S/C13H9BrClN3O/c1-7-12(15)13(19)18-11(16-7)6-10(17-18)8-2-4-9(14)5-3-8/h2-6,17H,1H3
InChIKeyHWJSABXGOVTHQK-UHFFFAOYSA-N
XLogP3.41
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.59
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-6-chloro-5-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 2-(4-bromophenyl)-6-chloro-5-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one (CID 810755) is 2-(4-bromophenyl)-6-chloro-5-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 2-(4-bromophenyl)-6-chloro-5-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 2-(4-bromophenyl)-6-chloro-5-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one is Cc1nc2cc(-c3ccc(Br)cc3)[nH]n2c(=O)c1Cl.
What is the InChIKey of 2-(4-bromophenyl)-6-chloro-5-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is HWJSABXGOVTHQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrClN3O/c1-7-12(15)13(19)18-11(16-7)6-10(17-18)8-2-4-9(14)5-3-8/h2-6,17H,1H3.
What are the key properties of 2-(4-bromophenyl)-6-chloro-5-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
2-(4-bromophenyl)-6-chloro-5-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 338.59 g/mol, XLogP of 3.41, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-6-chloro-5-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 810755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).