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

• ChemBase ID: 255227
• Molecular Formular: C13H16ClN5
• Molecular Mass: 277.75264
• Monoisotopic Mass: 277.10942322
• SMILES: n1(c(c(c(n1)CCCN)C#N)N)c1ccccc1.Cl
• Canonical SMILES: NCCCc1nn(c(c1C#N)N)c1ccccc1.Cl
• InChI: InChI=1S/C13H15N5.ClH/c14-8-4-7-12-11(9-15)13(16)18(17-12)10-5-2-1-3-6-10;/h1-3,5-6H,4,7-8,14,16H2;1H
• InChIKey: NCKXAGRKUKAZGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09971493
• PubChem SID: 164311137
• PubChem CID: 42950676

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.112626
• LogD (pH = 7.4): -1.5878751
• Log P: 0.9084398
• Molar Refractivity: 71.5006 cm^3
• Polarizability: 27.352528 Å^3
• Polar Surface Area: 93.65 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 211 - 213°C
• Hydrophobicity(logP): 0.938

Product Information

• Purity: 95%