1-[2-(pyridin-4-yl)ethyl]-1H-pyrazol-3-amine

• ChemBase ID: 266466
• Molecular Formular: C10H12N4
• Molecular Mass: 188.22908
• Monoisotopic Mass: 188.1061964
• SMILES: n1n(ccc1N)CCc1ccncc1
• Canonical SMILES: Nc1ccn(n1)CCc1ccncc1
• InChI: InChI=1S/C10H12N4/c11-10-4-8-14(13-10)7-3-9-1-5-12-6-2-9/h1-2,4-6,8H,3,7H2,(H2,11,13)
• InChIKey: BJUWOZIYMXKHLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(pyridin-4-yl)ethyl]-1H-pyrazol-3-amine
• IUPAC Traditional name: 1-[2-(pyridin-4-yl)ethyl]pyrazol-3-amine
• Synonyms: 1-[2-(pyridin-4-yl)ethyl]-1H-pyrazol-3-amine

Database IDs

• MDL Number: MFCD12799511
• PubChem SID: 164322376
• PubChem CID: 47002709

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.70959514
• LogD (pH = 7.4): 0.9574652
• Log P: 0.9620994
• Molar Refractivity: 67.186 cm^3
• Polarizability: 20.48207 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 140 - 142°C
• Hydrophobicity(logP): 0.072

Product Information

• Purity: 95%