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

• ChemBase ID: 235541
• Molecular Formular: C10H12N4
• Molecular Mass: 188.22908
• Monoisotopic Mass: 188.1061964
• SMILES: n1(c(cc(n1)C)N)Cc1ncccc1
• Canonical SMILES: Cc1nn(c(c1)N)Cc1ccccn1
• InChI: InChI=1S/C10H12N4/c1-8-6-10(11)14(13-8)7-9-4-2-3-5-12-9/h2-6H,7,11H2,1H3
• InChIKey: SWTXBBBVYPJCRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1-(pyridin-2-ylmethyl)-1H-pyrazol-5-amine
• IUPAC Traditional name: 5-methyl-2-(pyridin-2-ylmethyl)pyrazol-3-amine
• Synonyms: 3-methyl-1-(pyridin-2-ylmethyl)-1H-pyrazol-5-amine

Database IDs

• MDL Number: MFCD16092662
• PubChem SID: 164291451
• PubChem CID: 56604407

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.30426297
• LogD (pH = 7.4): 0.3800897
• Log P: 0.38111368
• Molar Refractivity: 65.4401 cm^3
• Polarizability: 20.48639 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 94 - 96°C
• Hydrophobicity(logP): 0.202

Product Information

• Purity: 95%