3-(4-bromobut-1-ynyl)pyrazolo[1,5-a]pyrimidine

C10H8BrN3 — CID 170466242

IUPAC3-(4-bromobut-1-ynyl)pyrazolo[1,5-a]pyrimidine
SMILESBrCCC#Cc1cnn2cccnc12
InChIInChI=1S/C10H8BrN3/c11-5-2-1-4-9-8-13-14-7-3-6-12-10(9)14/h3,6-8H,2,5H2
InChIKeyUZPUYMKTVCAVQH-UHFFFAOYSA-N
MW250.10 g/mol
LogP1.87
Rot. Bonds1

About 3-(4-bromobut-1-ynyl)pyrazolo[1,5-a]pyrimidine

3-(4-bromobut-1-ynyl)pyrazolo[1,5-a]pyrimidine (PubChem CID 170466242) has the molecular formula C10H8BrN3 and a molecular weight of 250.10 g/mol. Its IUPAC name is 3-(4-bromobut-1-ynyl)pyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name3-(4-bromobut-1-ynyl)pyrazolo[1,5-a]pyrimidine
PubChem CID170466242
Molecular FormulaC10H8BrN3
Molecular Weight250.10 g/mol
Exact Mass248.99
IUPAC Name3-(4-bromobut-1-ynyl)pyrazolo[1,5-a]pyrimidine
SMILESBrCCC#Cc1cnn2cccnc12
InChIInChI=1S/C10H8BrN3/c11-5-2-1-4-9-8-13-14-7-3-6-12-10(9)14/h3,6-8H,2,5H2
InChIKeyUZPUYMKTVCAVQH-UHFFFAOYSA-N
XLogP1.87
TPSA30.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.10
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(4-bromobut-1-ynyl)pyrazolo[1,5-a]pyrimidine 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 3-(4-bromobut-1-ynyl)pyrazolo[1,5-a]pyrimidine?
The IUPAC name of 3-(4-bromobut-1-ynyl)pyrazolo[1,5-a]pyrimidine (CID 170466242) is 3-(4-bromobut-1-ynyl)pyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 3-(4-bromobut-1-ynyl)pyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 3-(4-bromobut-1-ynyl)pyrazolo[1,5-a]pyrimidine is BrCCC#Cc1cnn2cccnc12.
What is the InChIKey of 3-(4-bromobut-1-ynyl)pyrazolo[1,5-a]pyrimidine?
The InChIKey is UZPUYMKTVCAVQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrN3/c11-5-2-1-4-9-8-13-14-7-3-6-12-10(9)14/h3,6-8H,2,5H2.
What are the key properties of 3-(4-bromobut-1-ynyl)pyrazolo[1,5-a]pyrimidine?
3-(4-bromobut-1-ynyl)pyrazolo[1,5-a]pyrimidine has a molecular weight of 250.10 g/mol, XLogP of 1.87, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromobut-1-ynyl)pyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 170466242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).