3-methyl-1-(pyridin-2-yl)-1H-pyrazol-5-amine

• ChemBase ID: 18771
• Molecular Formular: C9H10N4
• Molecular Mass: 174.2025
• Monoisotopic Mass: 174.09054634
• SMILES: n1(c(cc(n1)C)N)c1ncccc1
• Canonical SMILES: Cc1nn(c(c1)N)c1ccccn1
• InChI: InChI=1S/C9H10N4/c1-7-6-8(10)13(12-7)9-4-2-3-5-11-9/h2-6H,10H2,1H3
• InChIKey: BDTNHFVPZQIZFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1-(pyridin-2-yl)-1H-pyrazol-5-amine
• IUPAC Traditional name: 5-methyl-2-(pyridin-2-yl)pyrazol-3-amine
• Synonyms: 3-methyl-1-pyridin-2-yl-1H-pyrazol-5-amine; 3-methyl-1-(pyridin-2-yl)-1H-pyrazol-5-amine; 5-Methyl-2-pyridin-2-yl-2H-pyrazol-3-ylamine

Database IDs

• CAS Number: 19541-96-9
• MDL Number: MFCD02708434
• PubChem SID: 160982078
• PubChem CID: 735132

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.81994987
• LogD (pH = 7.4): 0.8274877
• Log P: 0.8275846
• Molar Refractivity: 51.1215 cm^3
• Polarizability: 18.7329 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 102 - 104°C
• Partition Coefficient: 0.93453
• Hydrophobicity(logP): 0.906

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%