3-(3-aminopropyl)-1-phenyl-1H-pyrazol-5-amine

• ChemBase ID: 264986
• Molecular Formular: C12H16N4
• Molecular Mass: 216.28224
• Monoisotopic Mass: 216.13749653
• SMILES: n1(c(cc(n1)CCCN)N)c1ccccc1
• Canonical SMILES: NCCCc1nn(c(c1)N)c1ccccc1
• InChI: InChI=1S/C12H16N4/c13-8-4-5-10-9-12(14)16(15-10)11-6-2-1-3-7-11/h1-3,6-7,9H,4-5,8,13-14H2
• InChIKey: PYJQFEIWSPVLHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22628560
• PubChem SID: 164320896
• PubChem CID: 25572658

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.9760841
• LogD (pH = 7.4): -1.4440811
• Log P: 1.0523436
• Molar Refractivity: 65.779 cm^3
• Polarizability: 25.532515 Å^3
• Polar Surface Area: 69.86 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.852

Product Information

• Purity: 95%