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

• ChemBase ID: 249109
• Molecular Formular: C10H11N3
• Molecular Mass: 173.21444
• Monoisotopic Mass: 173.09529737
• SMILES: n1(nc(c(c1)N)C)c1ccccc1
• Canonical SMILES: Nc1cn(nc1C)c1ccccc1
• InChI: InChI=1S/C10H11N3/c1-8-10(11)7-13(12-8)9-5-3-2-4-6-9/h2-7H,11H2,1H3
• InChIKey: NUFJWKLKNKPLNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1-phenyl-1H-pyrazol-4-amine
• IUPAC Traditional name: 3-methyl-1-phenylpyrazol-4-amine
• Synonyms: 3-methyl-1-phenyl-1H-pyrazol-4-amine

Database IDs

• MDL Number: MFCD20691037
• PubChem SID: 164305019
• PubChem CID: 13757672

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3613285
• LogD (pH = 7.4): 1.3615062
• Log P: 1.3615085
• Molar Refractivity: 53.7116 cm^3
• Polarizability: 20.323439 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 81 - 83°C
• Hydrophobicity(logP): 1.631

Product Information

• Purity: 95%