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

• ChemBase ID: 34377
• Molecular Formular: C10H11N3
• Molecular Mass: 173.21444
• Monoisotopic Mass: 173.09529737
• SMILES: [nH]1c(c(c(n1)c1ccccc1)N)C
• Canonical SMILES: Nc1c(C)[nH]nc1c1ccccc1
• InChI: InChI=1S/C10H11N3/c1-7-9(11)10(13-12-7)8-5-3-2-4-6-8/h2-6H,11H2,1H3,(H,12,13)
• InChIKey: PXHOKIKYPZXSKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 112884-51-2
• MDL Number: MFCD12027056
• PubChem SID: 160997684
• PubChem CID: 3381778

CALCULATED PROPERTIES

• Acid pKa: 17.426893
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.146657
• LogD (pH = 7.4): 1.147095
• Log P: 1.1471006
• Molar Refractivity: 54.051 cm^3
• Polarizability: 21.01342 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%