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

• ChemBase ID: 232594
• Molecular Formular: C9H15N5
• Molecular Mass: 193.2489
• Monoisotopic Mass: 193.13274551
• SMILES: c1(c([nH]nc1CCCCCN)N)C#N
• Canonical SMILES: NCCCCCc1n[nH]c(c1C#N)N
• InChI: InChI=1S/C9H15N5/c10-5-3-1-2-4-8-7(6-11)9(12)14-13-8/h1-5,10H2,(H3,12,13,14)
• InChIKey: QYJXKJNINAQHJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02370774
• PubChem SID: 164288504
• PubChem CID: 1589813

CALCULATED PROPERTIES

• Acid pKa: 12.949928
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -3.0122113
• LogD (pH = 7.4): -2.5883055
• Log P: 0.015942648
• Molar Refractivity: 56.0283 cm^3
• Polarizability: 20.76608 Å^3
• Polar Surface Area: 104.51 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.99

Product Information

• Purity: 95%