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

• ChemBase ID: 144772
• Molecular Formular: C16H15N3
• Molecular Mass: 249.3104
• Monoisotopic Mass: 249.1265975
• SMILES: Cc1ccc(cc1)c1cc(n(n1)c1ccccc1)N
• Canonical SMILES: Cc1ccc(cc1)c1nn(c(c1)N)c1ccccc1
• InChI: InChI=1S/C16H15N3/c1-12-7-9-13(10-8-12)15-11-16(17)19(18-15)14-5-3-2-4-6-14/h2-11H,17H2,1H3
• InChIKey: WMJZITXAXMNGCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 90012-40-1
• MDL Number: MFCD03427106
• PubChem SID: 162238984; 24879063
• PubChem CID: 854142

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.8644042
• LogD (pH = 7.4): 3.8659072
• Log P: 3.8659265
• Molar Refractivity: 78.1788 cm^3
• Polarizability: 31.388918 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 173-176 °C(lit.)

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: 97%
• Empirical Formula (Hill Notation): C16H15N3

DETAILS

Sigma Aldrich - 549169

Packaging
1, 5 g in glass bottle