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

• ChemBase ID: 259781
• Molecular Formular: C15H21N3
• Molecular Mass: 243.34734
• Monoisotopic Mass: 243.17354769
• SMILES: n1c(cc([nH]1)CCCCCNC)c1ccccc1
• Canonical SMILES: CNCCCCCc1[nH]nc(c1)c1ccccc1
• InChI: InChI=1S/C15H21N3/c1-16-11-7-3-6-10-14-12-15(18-17-14)13-8-4-2-5-9-13/h2,4-5,8-9,12,16H,3,6-7,10-11H2,1H3,(H,17,18)
• InChIKey: QBOWSXKLIUXQNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12197032
• PubChem SID: 164315691
• PubChem CID: 12693314

CALCULATED PROPERTIES

• Acid pKa: 14.801355
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.019652404
• LogD (pH = 7.4): 0.36545387
• Log P: 3.2553153
• Molar Refractivity: 76.3471 cm^3
• Polarizability: 30.675398 Å^3
• Polar Surface Area: 40.71 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.983

Product Information

• Purity: 95%