1-(pyridin-3-ylmethyl)-1H-pyrazol-3-amine

• ChemBase ID: 266652
• Molecular Formular: C9H10N4
• Molecular Mass: 174.2025
• Monoisotopic Mass: 174.09054634
• SMILES: n1n(ccc1N)Cc1cnccc1
• Canonical SMILES: Nc1ccn(n1)Cc1cccnc1
• InChI: InChI=1S/C9H10N4/c10-9-3-5-13(12-9)7-8-2-1-4-11-6-8/h1-6H,7H2,(H2,10,12)
• InChIKey: YYCRJGNJFWCGAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(pyridin-3-ylmethyl)-1H-pyrazol-3-amine
• IUPAC Traditional name: 1-(pyridin-3-ylmethyl)pyrazol-3-amine
• Synonyms: 1-(pyridin-3-ylmethyl)-1H-pyrazol-3-amine

Database IDs

• MDL Number: MFCD12149379
• PubChem SID: 164322562
• PubChem CID: 47002771

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5250599
• LogD (pH = 7.4): 0.67113954
• Log P: 0.67343813
• Molar Refractivity: 62.431 cm^3
• Polarizability: 18.718908 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 88 - 90°C
• Hydrophobicity(logP): -0.067

Product Information

• Purity: 95%