2-chloro-4-(1H-pyrazol-1-yl)pyrimidine

• ChemBase ID: 274428
• Molecular Formular: C7H5ClN4
• Molecular Mass: 180.5944
• Monoisotopic Mass: 180.02027386
• SMILES: n1c(n2nccc2)ccnc1Cl
• Canonical SMILES: Clc1nccc(n1)n1cccn1
• InChI: InChI=1S/C7H5ClN4/c8-7-9-4-2-6(11-7)12-5-1-3-10-12/h1-5H
• InChIKey: HLVDAOQURQRINX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-(1H-pyrazol-1-yl)pyrimidine
• IUPAC Traditional name: 2-chloro-4-(pyrazol-1-yl)pyrimidine
• Synonyms: 2-chloro-4-(1H-pyrazol-1-yl)pyrimidine

Database IDs

• MDL Number: MFCD16712623
• PubChem SID: 164330338
• PubChem CID: 21992219

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.638472
• LogD (pH = 7.4): 1.6385607
• Log P: 1.6385618
• Molar Refractivity: 46.8961 cm^3
• Polarizability: 16.998283 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 118 - 120°C
• Hydrophobicity(logP): 0.892

Product Information

• Purity: 95%