4-chloro-6-(1H-pyrazol-1-yl)pyrimidine

• ChemBase ID: 75498
• Molecular Formular: C7H5ClN4
• Molecular Mass: 180.5944
• Monoisotopic Mass: 180.02027386
• SMILES: n1cccn1c1cc(ncn1)Cl
• Canonical SMILES: Clc1ncnc(c1)n1cccn1
• InChI: InChI=1S/C7H5ClN4/c8-6-4-7(10-5-9-6)12-3-1-2-11-12/h1-5H
• InChIKey: HDRFFLHBLUPAKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-6-(1H-pyrazol-1-yl)pyrimidine
• IUPAC Traditional name: 4-chloro-6-(pyrazol-1-yl)pyrimidine
• Synonyms: 1-(6-Chloropyrimidin-4-yl)-1H-pyrazole; 4-Chloro-6-(1H-pyrazol-1-yl)pyrimidine 98%; 4-chloro-6-(1H-pyrazol-1-yl)pyrimidine

Database IDs

• CAS Number: 114833-95-3
• MDL Number: MFCD00297274
• PubChem SID: 162040416
• PubChem CID: 10631239

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5541722
• LogD (pH = 7.4): 1.5542326
• Log P: 1.5542333
• Molar Refractivity: 47.2636 cm^3
• Polarizability: 16.939611 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold

Product Information

• Purity: 98%