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

• ChemBase ID: 264392
• Molecular Formular: C10H12N4
• Molecular Mass: 188.22908
• Monoisotopic Mass: 188.1061964
• SMILES: c1(c(n[nH]c1N)c1ccncc1)CC
• Canonical SMILES: CCc1c(N)[nH]nc1c1ccncc1
• InChI: InChI=1S/C10H12N4/c1-2-8-9(13-14-10(8)11)7-3-5-12-6-4-7/h3-6H,2H2,1H3,(H3,11,13,14)
• InChIKey: QWULWJORHHGQNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11558401
• PubChem SID: 164320302
• PubChem CID: 33783056

CALCULATED PROPERTIES

• Acid pKa: 15.366804
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2974055
• LogD (pH = 7.4): 1.3110125
• Log P: 1.3111882
• Molar Refractivity: 55.9486 cm^3
• Polarizability: 21.942408 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 154 - 156°C
• Hydrophobicity(logP): 1.135

Product Information

• Purity: 95%