1-benzyl-3-(propan-2-yl)-1H-pyrazol-5-amine

• ChemBase ID: 239083
• Molecular Formular: C13H17N3
• Molecular Mass: 215.29418
• Monoisotopic Mass: 215.14224756
• SMILES: n1(nc(cc1N)C(C)C)Cc1ccccc1
• Canonical SMILES: CC(c1nn(c(c1)N)Cc1ccccc1)C
• InChI: InChI=1S/C13H17N3/c1-10(2)12-8-13(14)16(15-12)9-11-6-4-3-5-7-11/h3-8,10H,9,14H2,1-2H3
• InChIKey: NKFGUVGGLFKUIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-3-(propan-2-yl)-1H-pyrazol-5-amine
• IUPAC Traditional name: 2-benzyl-5-isopropylpyrazol-3-amine
• Synonyms: 1-benzyl-3-(propan-2-yl)-1H-pyrazol-5-amine

Database IDs

• MDL Number: MFCD12168868
• PubChem SID: 164294993
• PubChem CID: 43381348

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7451773
• LogD (pH = 7.4): 2.7606356
• Log P: 2.7608364
• Molar Refractivity: 77.3206 cm^3
• Polarizability: 25.078552 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.627

Product Information

• Purity: 95%