5-amino-1-(4-aminophenyl)-1H-pyrazole-4-carbonitrile

• ChemBase ID: 256033
• Molecular Formular: C10H9N5
• Molecular Mass: 199.21196
• Monoisotopic Mass: 199.08579531
• SMILES: n1(c(c(cn1)C#N)N)c1ccc(N)cc1
• Canonical SMILES: N#Cc1cnn(c1N)c1ccc(cc1)N
• InChI: InChI=1S/C10H9N5/c11-5-7-6-14-15(10(7)13)9-3-1-8(12)2-4-9/h1-4,6H,12-13H2
• InChIKey: YXXUVSBXKHJNKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD10686726
• PubChem SID: 164311943
• PubChem CID: 25312700

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.28906107
• LogD (pH = 7.4): 0.3458252
• Log P: 0.3465996
• Molar Refractivity: 58.7954 cm^3
• Polarizability: 21.507853 Å^3
• Polar Surface Area: 93.65 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.168

Product Information

• Purity: 95%