3-(4-methoxyphenyl)-1-phenyl-1H-pyrazol-5-amine

• ChemBase ID: 143077
• Molecular Formular: C16H15N3O
• Molecular Mass: 265.3098
• Monoisotopic Mass: 265.12151212
• SMILES: COc1ccc(cc1)c1cc(n(n1)c1ccccc1)N
• Canonical SMILES: COc1ccc(cc1)c1cc(n(n1)c1ccccc1)N
• InChI: InChI=1S/C16H15N3O/c1-20-14-9-7-12(8-10-14)15-11-16(17)19(18-15)13-5-3-2-4-6-13/h2-11H,17H2,1H3
• InChIKey: LMLGFNHDEGGHOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methoxyphenyl)-1-phenyl-1H-pyrazol-5-amine
• IUPAC Traditional name: 5-(4-methoxyphenyl)-2-phenylpyrazol-3-amine
• Synonyms: 5-Amino-3-(4-methoxyphenyl)-1-phenylpyrazole; 3-(4-methoxyphenyl)-1-phenyl-1H-pyrazol-5-amine; 5-氨基-3-(4-甲氧苯基)-1-苯基吡唑

Database IDs

• CAS Number: 19652-13-2
• MDL Number: MFCD00197061
• PubChem SID: 24879065; 162237300
• PubChem CID: 4056290

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1932364
• LogD (pH = 7.4): 3.1948137
• Log P: 3.1948338
• Molar Refractivity: 79.6008 cm^3
• Polarizability: 32.078304 Å^3
• Polar Surface Area: 53.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 192-196 °C(lit.)
• Hydrophobicity(logP): 3.435

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 97%
• Empirical Formula (Hill Notation): C16H15N3O

DETAILS

Sigma Aldrich - 549177

Packaging
1, 5 g in glass bottle