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

• ChemBase ID: 41255
• Molecular Formular: C10H7N5O2
• Molecular Mass: 229.19488
• Monoisotopic Mass: 229.05997449
• SMILES: n1(c(c(cn1)C#N)N)c1ccc(cc1)[N+](=O)[O-]
• Canonical SMILES: N#Cc1cnn(c1N)c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C10H7N5O2/c11-5-7-6-13-14(10(7)12)8-1-3-9(4-2-8)15(16)17/h1-4,6H,12H2
• InChIKey: OAPYCPXMCXWPHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 5394-41-2
• MDL Number: MFCD00052885
• PubChem SID: 162046018
• PubChem CID: 219732

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.1153632
• LogD (pH = 7.4): 1.115508
• Log P: 1.1155097
• Molar Refractivity: 61.4197 cm^3
• Polarizability: 22.279146 Å^3
• Polar Surface Area: 113.45 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 191 - 193 °C; 191-193°C
• Hydrophobicity(logP): 1.154

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: > 95%; >95%; 95%