2,4-dichloro-5-(1H-pyrazol-1-yl)pyrimidine

• ChemBase ID: 293695
• Molecular Formular: C7H4Cl2N4
• Molecular Mass: 215.03946
• Monoisotopic Mass: 213.98130151
• SMILES: Clc1nc(Cl)ncc1n1nccc1
• Canonical SMILES: Clc1ncc(c(n1)Cl)n1cccn1
• InChI: InChI=1S/C7H4Cl2N4/c8-6-5(4-10-7(9)12-6)13-3-1-2-11-13/h1-4H
• InChIKey: RNUCSZLRGJAHLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dichloro-5-(1H-pyrazol-1-yl)pyrimidine
• IUPAC Traditional name: 2,4-dichloro-5-(pyrazol-1-yl)pyrimidine
• Synonyms: 2,4-Dichloro-5-(1H-pyrazol-1-yl)pyrimidine

Database IDs

• CAS Number: 1260860-26-1
• MDL Number: MFCD11109898
• PubChem SID: 180679226
• PubChem CID: 46942086

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8682743
• LogD (pH = 7.4): 1.8683255
• Log P: 1.8683262
• Molar Refractivity: 52.4487 cm^3
• Polarizability: 19.645298 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%