1-methyl-3-(pyridin-2-yl)-1H-pyrazol-4-amine

• ChemBase ID: 238749
• Molecular Formular: C9H10N4
• Molecular Mass: 174.2025
• Monoisotopic Mass: 174.09054634
• SMILES: c1(c(cn(n1)C)N)c1ncccc1
• Canonical SMILES: Cn1cc(c(n1)c1ccccn1)N
• InChI: InChI=1S/C9H10N4/c1-13-6-7(10)9(12-13)8-4-2-3-5-11-8/h2-6H,10H2,1H3
• InChIKey: HZWIOEKXUOUSOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-3-(pyridin-2-yl)-1H-pyrazol-4-amine
• IUPAC Traditional name: 1-methyl-3-(pyridin-2-yl)pyrazol-4-amine
• Synonyms: 1-methyl-3-(pyridin-2-yl)-1H-pyrazol-4-amine

Database IDs

• MDL Number: MFCD20726600
• PubChem SID: 164294659
• PubChem CID: 46204451

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.77342105
• LogD (pH = 7.4): 0.7734333
• Log P: 0.7734335
• Molar Refractivity: 61.8971 cm^3
• Polarizability: 20.108019 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.38

Product Information

• Purity: 95%