5-amino-3-[3-(methylamino)propyl]-1H-pyrazole-4-carbonitrile

• ChemBase ID: 233681
• Molecular Formular: C8H13N5
• Molecular Mass: 179.22232
• Monoisotopic Mass: 179.11709544
• SMILES: c1(c([nH]nc1CCCNC)N)C#N
• Canonical SMILES: CNCCCc1n[nH]c(c1C#N)N
• InChI: InChI=1S/C8H13N5/c1-11-4-2-3-7-6(5-9)8(10)13-12-7/h11H,2-4H2,1H3,(H3,10,12,13)
• InChIKey: FJYUWIMEBHUCPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-3-[3-(methylamino)propyl]-1H-pyrazole-4-carbonitrile
• IUPAC Traditional name: 3-amino-5-[3-(methylamino)propyl]-2H-pyrazole-4-carbonitrile
• Synonyms: 5-amino-3-[3-(methylamino)propyl]-1H-pyrazole-4-carbonitrile

Database IDs

• MDL Number: MFCD05263126
• PubChem SID: 164289591
• PubChem CID: 2113258

CALCULATED PROPERTIES

• Acid pKa: 12.942718
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -3.6667452
• LogD (pH = 7.4): -3.038571
• Log P: -0.44061428
• Molar Refractivity: 51.6009 cm^3
• Polarizability: 18.92884 Å^3
• Polar Surface Area: 90.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 181°C
• Hydrophobicity(logP): -0.594

Product Information

• Purity: 95%