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

• ChemBase ID: 30045
• Molecular Formular: C10H11N3
• Molecular Mass: 173.21444
• Monoisotopic Mass: 173.09529737
• SMILES: c1c(n[nH]c1N)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)c1n[nH]c(c1)N
• InChI: InChI=1S/C10H11N3/c1-7-2-4-8(5-3-7)9-6-10(11)13-12-9/h2-6H,1H3,(H3,11,12,13)
• InChIKey: GVPFRVKDBZWRCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methylphenyl)-1H-pyrazol-5-amine; 5-(4-methylphenyl)-1H-pyrazol-3-amine
• IUPAC Traditional name: 5-(4-methylphenyl)-2H-pyrazol-3-amine; 5-(4-methylphenyl)-1H-pyrazol-3-amine
• Synonyms: 5-p-Tolyl-2H-pyrazol-3-ylamine; 5-Amino-3-(4-methylphenyl)pyrazole; 5-Amino-3-(4-methylphenyl)pyrazole; 5-(P-tolyl)-1H-pyrazol-3-amine; 5-Amino-3-(4-methylphenyl)pyrazole 97%; 5-氨基-3-(4-甲基苯基)吡唑

Database IDs

• CAS Number: 78597-54-3; 151293-15-1
• MDL Number: MFCD00084887
• PubChem SID: 24879068; 160993352
• PubChem CID: 736768

CALCULATED PROPERTIES

• Acid pKa: 14.327805
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.0789962
• LogD (pH = 7.4): 2.0842247
• Log P: 2.084292
• Molar Refractivity: 53.5045 cm^3
• Polarizability: 21.026445 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 148-151 °C(lit.)

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: false
• 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%; 98%
• Empirical Formula (Hill Notation): C10H11N3

DETAILS

Sigma Aldrich - 549207

Packaging
5 g in glass bottle