[1-(pyridin-3-yl)-1H-pyrazol-4-yl]methanamine

• ChemBase ID: 274211
• Molecular Formular: C9H10N4
• Molecular Mass: 174.2025
• Monoisotopic Mass: 174.09054634
• SMILES: n1(ncc(c1)CN)c1cnccc1
• Canonical SMILES: NCc1cnn(c1)c1cccnc1
• InChI: InChI=1S/C9H10N4/c10-4-8-5-12-13(7-8)9-2-1-3-11-6-9/h1-3,5-7H,4,10H2
• InChIKey: HUMVMRWLHUBXJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18838748
• PubChem SID: 164330121
• PubChem CID: 54593070

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.04885
• LogD (pH = 7.4): -1.6717124
• Log P: -0.032839667
• Molar Refractivity: 50.7362 cm^3
• Polarizability: 19.88193 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.069

Product Information

• Purity: 95%