methyl[3-(3-phenyl-1H-pyrazol-5-yl)propyl]amine

• ChemBase ID: 259509
• Molecular Formular: C13H17N3
• Molecular Mass: 215.29418
• Monoisotopic Mass: 215.14224756
• SMILES: n1c(cc([nH]1)CCCNC)c1ccccc1
• Canonical SMILES: CNCCCc1[nH]nc(c1)c1ccccc1
• InChI: InChI=1S/C13H17N3/c1-14-9-5-8-12-10-13(16-15-12)11-6-3-2-4-7-11/h2-4,6-7,10,14H,5,8-9H2,1H3,(H,15,16)
• InChIKey: BWHBNIKYRZEZMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl[3-(3-phenyl-1H-pyrazol-5-yl)propyl]amine
• IUPAC Traditional name: methyl[3-(5-phenyl-2H-pyrazol-3-yl)propyl]amine
• Synonyms: methyl[3-(3-phenyl-1H-pyrazol-5-yl)propyl]amine

Database IDs

• MDL Number: MFCD12197013
• PubChem SID: 164315419
• PubChem CID: 12693308

CALCULATED PROPERTIES

• Acid pKa: 14.795394
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.86417
• LogD (pH = 7.4): -0.36696228
• Log P: 2.3661778
• Molar Refractivity: 67.1451 cm^3
• Polarizability: 26.981329 Å^3
• Polar Surface Area: 40.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 98 - 100°C
• Hydrophobicity(logP): 1.925

Product Information

• Purity: 95%