3-methyl-1-(pyridin-4-yl)-1H-pyrazol-5-amine

• ChemBase ID: 284667
• Molecular Formular: C9H10N4
• Molecular Mass: 174.2025
• Monoisotopic Mass: 174.09054634
• SMILES: n1(c(cc(n1)C)N)c1ccncc1
• Canonical SMILES: Cc1nn(c(c1)N)c1ccncc1
• InChI: InChI=1S/C9H10N4/c1-7-6-9(10)13(12-7)8-2-4-11-5-3-8/h2-6H,10H2,1H3
• InChIKey: YKVBZKPLBUPJCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1-(pyridin-4-yl)-1H-pyrazol-5-amine
• IUPAC Traditional name: 5-methyl-2-(pyridin-4-yl)pyrazol-3-amine
• Synonyms: 3-methyl-1-(pyridin-4-yl)-1H-pyrazol-5-amine

Database IDs

• MDL Number: MFCD06254124
• PubChem SID: 180670198
• PubChem CID: 4737983

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.7275461
• LogD (pH = 7.4): -0.1256783
• Log P: 0.23312712
• Molar Refractivity: 50.808 cm^3
• Polarizability: 19.40005 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 96 - 98°C
• Hydrophobicity(logP): 0.512

Product Information

• Purity: 95%