5-amino-3-[(4-methoxyphenyl)amino]-1H-pyrazole-4-carbonitrile

• ChemBase ID: 249647
• Molecular Formular: C11H11N5O
• Molecular Mass: 229.23794
• Monoisotopic Mass: 229.09636
• SMILES: c1(c(n[nH]c1N)Nc1ccc(cc1)OC)C#N
• Canonical SMILES: COc1ccc(cc1)Nc1n[nH]c(c1C#N)N
• InChI: InChI=1S/C11H11N5O/c1-17-8-4-2-7(3-5-8)14-11-9(6-12)10(13)15-16-11/h2-5H,1H3,(H4,13,14,15,16)
• InChIKey: FLMZLZRMLJQFJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04070825
• PubChem SID: 164305557
• PubChem CID: 4646667

CALCULATED PROPERTIES

• Acid pKa: 13.650421
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.2632238
• LogD (pH = 7.4): 1.2705091
• Log P: 1.2706031
• Molar Refractivity: 64.6836 cm^3
• Polarizability: 23.366598 Å^3
• Polar Surface Area: 99.75 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119 - 121°C
• Hydrophobicity(logP): 1.4

Product Information

• Purity: 95%