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

• ChemBase ID: 245376
• Molecular Formular: C10H12N4
• Molecular Mass: 188.22908
• Monoisotopic Mass: 188.1061964
• SMILES: n1(c(ccn1)N)C(c1ccncc1)C
• Canonical SMILES: Nc1ccnn1C(c1ccncc1)C
• InChI: InChI=1S/C10H12N4/c1-8(9-2-5-12-6-3-9)14-10(11)4-7-13-14/h2-8H,11H2,1H3
• InChIKey: UDBMCOGIKOWTTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06655289
• PubChem SID: 164301286
• PubChem CID: 4961842

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.43499264
• LogD (pH = 7.4): 0.5825011
• Log P: 0.5848466
• Molar Refractivity: 65.7896 cm^3
• Polarizability: 20.562971 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 279 - 281°C
• Hydrophobicity(logP): 0.052

Product Information

• Purity: 95%