5-chloropyrazolo[1,5-a]pyrimidine

• ChemBase ID: 50834
• Molecular Formular: C6H4ClN3
• Molecular Mass: 153.56906
• Monoisotopic Mass: 153.00937482
• SMILES: c12nc(ccn1ncc2)Cl
• Canonical SMILES: Clc1ccn2c(n1)ccn2
• InChI: InChI=1S/C6H4ClN3/c7-5-2-4-10-6(9-5)1-3-8-10/h1-4H
• InChIKey: WEPRLWNMBTYGGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloropyrazolo[1,5-a]pyrimidine
• IUPAC Traditional name: 5-chloropyrazolo[1,5-a]pyrimidine
• Synonyms: 5-Chloropyrazolo[1,5-a]pyrimidine

Database IDs

• CAS Number: 29274-24-6
• MDL Number: MFCD04035683
• PubChem SID: 162055597
• PubChem CID: 21071759

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4771668
• LogD (pH = 7.4): 1.4771941
• Log P: 1.4771944
• Molar Refractivity: 49.6397 cm^3
• Polarizability: 14.372564 Å^3
• Polar Surface Area: 30.19 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%