1-(pyridin-2-ylmethyl)-1H-pyrazol-4-amine

• ChemBase ID: 267064
• Molecular Formular: C9H10N4
• Molecular Mass: 174.2025
• Monoisotopic Mass: 174.09054634
• SMILES: n1(ncc(c1)N)Cc1ncccc1
• Canonical SMILES: Nc1cnn(c1)Cc1ccccn1
• InChI: InChI=1S/C9H10N4/c10-8-5-12-13(6-8)7-9-3-1-2-4-11-9/h1-6H,7,10H2
• InChIKey: SJOQYXKEWRHHOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(pyridin-2-ylmethyl)-1H-pyrazol-4-amine
• IUPAC Traditional name: 1-(pyridin-2-ylmethyl)pyrazol-4-amine
• Synonyms: 1-(pyridin-2-ylmethyl)-1H-pyrazol-4-amine

Database IDs

• MDL Number: MFCD11128206
• PubChem SID: 164322974
• PubChem CID: 28373959

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.101394385
• LogD (pH = 7.4): 0.15965262
• Log P: 0.1604525
• Molar Refractivity: 61.5953 cm^3
• Polarizability: 18.728052 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.067

Product Information

• Purity: 95%