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

• ChemBase ID: 41251
• Molecular Formular: C11H10N4O
• Molecular Mass: 214.2233
• Monoisotopic Mass: 214.08546096
• SMILES: n1(c(c(cn1)C#N)N)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)n1ncc(c1N)C#N
• InChI: InChI=1S/C11H10N4O/c1-16-10-4-2-9(3-5-10)15-11(13)8(6-12)7-14-15/h2-5,7H,13H2,1H3
• InChIKey: AIQYZOPCGVEHML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 116884-64-1
• MDL Number: MFCD00128343
• PubChem SID: 162046014
• PubChem CID: 2763873

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0177078
• LogD (pH = 7.4): 1.0178524
• Log P: 1.0178543
• Molar Refractivity: 60.5582 cm^3
• Polarizability: 22.888515 Å^3
• Polar Surface Area: 76.86 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 125 - 128 °C; 125-128°C

Safety Information

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

Product Information

• Purity: > 95%; >95%