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

• ChemBase ID: 240464
• Molecular Formular: C13H17N3
• Molecular Mass: 215.29418
• Monoisotopic Mass: 215.14224756
• SMILES: n1(c(cc(n1)C)CC(N)C)c1ccccc1
• Canonical SMILES: CC(Cc1cc(nn1c1ccccc1)C)N
• InChI: InChI=1S/C13H17N3/c1-10(14)8-13-9-11(2)15-16(13)12-6-4-3-5-7-12/h3-7,9-10H,8,14H2,1-2H3
• InChIKey: NTRLVKNGJYRHQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22421774
• PubChem SID: 164296374
• PubChem CID: 71756562

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.3059105
• LogD (pH = 7.4): -0.7385068
• Log P: 1.7127389
• Molar Refractivity: 66.6463 cm^3
• Polarizability: 26.18424 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.835

Product Information

• Purity: 95%