5-amino-3-(3-aminopropyl)-1H-pyrazole-4-carbonitrile

• ChemBase ID: 232595
• Molecular Formular: C7H11N5
• Molecular Mass: 165.19574
• Monoisotopic Mass: 165.10144538
• SMILES: c1(c([nH]nc1CCCN)N)C#N
• Canonical SMILES: NCCCc1n[nH]c(c1C#N)N
• InChI: InChI=1S/C7H11N5/c8-3-1-2-6-5(4-9)7(10)12-11-6/h1-3,8H2,(H3,10,11,12)
• InChIKey: AALOEZGCFHDEHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-3-(3-aminopropyl)-1H-pyrazole-4-carbonitrile
• IUPAC Traditional name: 3-amino-5-(3-aminopropyl)-2H-pyrazole-4-carbonitrile
• Synonyms: 5-amino-3-(3-aminopropyl)-1H-pyrazole-4-carbonitrile

Database IDs

• MDL Number: MFCD02370767
• PubChem SID: 164288505
• PubChem CID: 2398027

CALCULATED PROPERTIES

• Acid pKa: 12.942674
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -3.897159
• LogD (pH = 7.4): -3.3695366
• Log P: -0.8731947
• Molar Refractivity: 46.8263 cm^3
• Polarizability: 17.093397 Å^3
• Polar Surface Area: 104.51 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169 - 171°C
• Hydrophobicity(logP): -0.739

Product Information

• Purity: 95%