4-(pyridin-4-yl)-1H-pyrazol-5-amine

• ChemBase ID: 101665
• Molecular Formular: C8H8N4
• Molecular Mass: 160.17592
• Monoisotopic Mass: 160.07489628
• SMILES: c1(c([nH]nc1)N)c1ccncc1
• Canonical SMILES: Nc1[nH]ncc1c1ccncc1
• InChI: InChI=1S/C8H8N4/c9-8-7(5-11-12-8)6-1-3-10-4-2-6/h1-5H,(H3,9,11,12)
• InChIKey: MDKZAJFENNTSET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(pyridin-4-yl)-1H-pyrazol-5-amine
• IUPAC Traditional name: 4-(pyridin-4-yl)-2H-pyrazol-3-amine
• Synonyms: 4-Pyridin-4-yl-2H-pyrazol-3-ylamine

Database IDs

• CAS Number: 216661-87-9
• MDL Number: MFCD07357372
• PubChem SID: 162088356
• PubChem CID: 16740485

CALCULATED PROPERTIES

• Acid pKa: 13.942298
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.068102926
• LogD (pH = 7.4): -0.033120688
• Log P: -0.032652203
• Molar Refractivity: 46.6784 cm^3
• Polarizability: 18.329805 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%