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

• ChemBase ID: 255644
• Molecular Formular: C12H17ClN4
• Molecular Mass: 252.74318
• Monoisotopic Mass: 252.11417424
• SMILES: n1(c(cc(n1)CCCN)N)c1ccccc1.Cl
• Canonical SMILES: NCCCc1nn(c(c1)N)c1ccccc1.Cl
• InChI: InChI=1S/C12H16N4.ClH/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;1H
• InChIKey: PMJMNRZPEZXZFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09971625
• PubChem SID: 164311554
• PubChem CID: 42953706

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%