3-methyl-4-phenyl-1H-pyrazol-5-amine

• ChemBase ID: 18289
• Molecular Formular: C10H11N3
• Molecular Mass: 173.21444
• Monoisotopic Mass: 173.09529737
• SMILES: c1(c([nH]nc1C)N)c1ccccc1
• Canonical SMILES: Cc1n[nH]c(c1c1ccccc1)N
• InChI: InChI=1S/C10H11N3/c1-7-9(10(11)13-12-7)8-5-3-2-4-6-8/h2-6H,1H3,(H3,11,12,13)
• InChIKey: UMDNRKCXSUJMCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-4-phenyl-1H-pyrazol-5-amine
• IUPAC Traditional name: 5-methyl-4-phenyl-2H-pyrazol-3-amine
• Synonyms: 5-Methyl-4-phenyl-2H-pyrazol-3-ylamine; 3-methyl-4-phenyl-1H-pyrazol-5-amine

Database IDs

• CAS Number: 60419-81-0
• MDL Number: MFCD00831955; MFCD04038119
• PubChem SID: 160981596
• PubChem CID: 599501

CALCULATED PROPERTIES

• Acid pKa: 14.857009
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.2965713
• LogD (pH = 7.4): 1.3161352
• Log P: 1.3163904
• Molar Refractivity: 53.4268 cm^3
• Polarizability: 21.025108 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.45
• Hydrophobicity(logP): 1.721

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%