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

• ChemBase ID: 264580
• Molecular Formular: C9H10N4
• Molecular Mass: 174.2025
• Monoisotopic Mass: 174.09054634
• SMILES: c1(c(n[nH]c1N)c1ccncc1)C
• Canonical SMILES: Cc1c(N)[nH]nc1c1ccncc1
• InChI: InChI=1S/C9H10N4/c1-6-8(12-13-9(6)10)7-2-4-11-5-3-7/h2-5H,1H3,(H3,10,12,13)
• InChIKey: FHRKEJBYHBGHSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11209021
• PubChem SID: 164320490
• PubChem CID: 28283178

CALCULATED PROPERTIES

• Acid pKa: 15.477803
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.8517701
• LogD (pH = 7.4): 0.8664301
• Log P: 0.8666195
• Molar Refractivity: 51.3476 cm^3
• Polarizability: 20.097168 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 160 - 162°C
• Hydrophobicity(logP): 0.606

Product Information

• Purity: 95%