[(5-phenyl-1H-pyrazol-3-yl)methyl](propan-2-yl)amine

• ChemBase ID: 306714
• Molecular Formular: C13H17N3
• Molecular Mass: 215.29418
• Monoisotopic Mass: 215.14224756
• SMILES: c1([nH]nc(c1)CNC(C)C)c1ccccc1
• Canonical SMILES: CC(NCc1n[nH]c(c1)c1ccccc1)C
• InChI: InChI=1S/C13H17N3/c1-10(2)14-9-12-8-13(16-15-12)11-6-4-3-5-7-11/h3-8,10,14H,9H2,1-2H3,(H,15,16)
• InChIKey: WKXNUTGXKURPSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16682714

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.57919234
• LogD (pH = 7.4): 1.0782481
• Log P: 2.25786
• Molar Refractivity: 66.6523 cm^3
• Polarizability: 27.055542 Å^3
• Polar Surface Area: 40.71 Å^2