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

• ChemBase ID: 257928
• Molecular Formular: C14H20ClN5O
• Molecular Mass: 309.7945
• Monoisotopic Mass: 309.13563797
• SMILES: n1(c(c(c(n1)CCCN)C#N)N)c1ccc(cc1)C.Cl.O
• Canonical SMILES: NCCCc1nn(c(c1C#N)N)c1ccc(cc1)C.O.Cl
• InChI: InChI=1S/C14H17N5.ClH.H2O/c1-10-4-6-11(7-5-10)19-14(17)12(9-16)13(18-19)3-2-8-15;;/h4-7H,2-3,8,15,17H2,1H3;1H;1H2
• InChIKey: JEIMERIFHXHMAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11505569
• PubChem SID: 164313838
• PubChem CID: 42958591

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.5992045
• LogD (pH = 7.4): -1.0744537
• Log P: 1.4218612
• Molar Refractivity: 76.5418 cm^3
• Polarizability: 29.116453 Å^3
• Polar Surface Area: 93.65 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149 - 151°C
• Hydrophobicity(logP): 1.437

Product Information

• Purity: 95%