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

• ChemBase ID: 15532
• Molecular Formular: C7H6N4
• Molecular Mass: 146.14934
• Monoisotopic Mass: 146.05924621
• SMILES: c1nc(ccn1)c1cn[nH]c1
• Canonical SMILES: n1ccc(nc1)c1c[nH]nc1
• InChI: InChI=1S/C7H6N4/c1-2-8-5-9-7(1)6-3-10-11-4-6/h1-5H,(H,10,11)
• InChIKey: XHWTWNCQBNQUDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 28648-87-5
• MDL Number: MFCD02579319
• PubChem SID: 160978839
• PubChem CID: 5073229

CALCULATED PROPERTIES

• Acid pKa: 13.414824
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.38690782
• LogD (pH = 7.4): 0.38699362
• Log P: 0.38699514
• Molar Refractivity: 41.1739 cm^3
• Polarizability: 16.30683 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 205-208°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 98%