6-(2-bromoethyl)-5-methyl-2-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one

C12H16BrN3O — CID 82271797

IUPAC6-(2-bromoethyl)-5-methyl-2-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCc1nc2cc(C(C)C)[nH]n2c(=O)c1CCBr
InChIInChI=1S/C12H16BrN3O/c1-7(2)10-6-11-14-8(3)9(4-5-13)12(17)16(11)15-10/h6-7,15H,4-5H2,1-3H3
InChIKeyBIMBVAVAPKJWIF-UHFFFAOYSA-N
MW298.18 g/mol
LogP2.39
Rot. Bonds3

About 6-(2-bromoethyl)-5-methyl-2-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one

6-(2-bromoethyl)-5-methyl-2-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 82271797) has the molecular formula C12H16BrN3O and a molecular weight of 298.18 g/mol. Its IUPAC name is 6-(2-bromoethyl)-5-methyl-2-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name6-(2-bromoethyl)-5-methyl-2-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one
PubChem CID82271797
Molecular FormulaC12H16BrN3O
Molecular Weight298.18 g/mol
Exact Mass297.05
IUPAC Name6-(2-bromoethyl)-5-methyl-2-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCc1nc2cc(C(C)C)[nH]n2c(=O)c1CCBr
InChIInChI=1S/C12H16BrN3O/c1-7(2)10-6-11-14-8(3)9(4-5-13)12(17)16(11)15-10/h6-7,15H,4-5H2,1-3H3
InChIKeyBIMBVAVAPKJWIF-UHFFFAOYSA-N
XLogP2.39
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.18
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 6-(2-bromoethyl)-5-methyl-2-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-(2-bromoethyl)-5-methyl-2-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 6-(2-bromoethyl)-5-methyl-2-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one (CID 82271797) is 6-(2-bromoethyl)-5-methyl-2-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 6-(2-bromoethyl)-5-methyl-2-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 6-(2-bromoethyl)-5-methyl-2-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one is Cc1nc2cc(C(C)C)[nH]n2c(=O)c1CCBr.
What is the InChIKey of 6-(2-bromoethyl)-5-methyl-2-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is BIMBVAVAPKJWIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN3O/c1-7(2)10-6-11-14-8(3)9(4-5-13)12(17)16(11)15-10/h6-7,15H,4-5H2,1-3H3.
What are the key properties of 6-(2-bromoethyl)-5-methyl-2-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
6-(2-bromoethyl)-5-methyl-2-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 298.18 g/mol, XLogP of 2.39, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-bromoethyl)-5-methyl-2-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 82271797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).