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

• ChemBase ID: 35091
• Molecular Formular: C10H11N3
• Molecular Mass: 173.21444
• Monoisotopic Mass: 173.09529737
• SMILES: n1n(c(cc1c1ccccc1)N)C
• Canonical SMILES: Cn1nc(cc1N)c1ccccc1
• InChI: InChI=1S/C10H11N3/c1-13-10(11)7-9(12-13)8-5-3-2-4-6-8/h2-7H,11H2,1H3
• InChIKey: KCYRMURRLLYLPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-3-phenyl-1H-pyrazol-5-amine
• IUPAC Traditional name: 2-methyl-5-phenylpyrazol-3-amine
• Synonyms: 5-Amino-1-methyl-3-phenylpyrazole; 1-Methyl-3-phenyl-1H-pyrazol-5-amine; 1-Methyl-3-phenyl-1H-pyrazol-5-amine; 5-Amino-1-methyl-3-phenyl-1H-pyrazole; 5-氨基-1-甲基-3-苯基-1H-吡唑

Database IDs

• CAS Number: 10199-50-5
• EC Number: 000-000-0
• MDL Number: MFCD00067874
• Beilstein Number: 743807
• PubChem SID: 160998398
• PubChem CID: 517779

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6909811
• LogD (pH = 7.4): 1.6945015
• Log P: 1.6945466
• Molar Refractivity: 63.6793 cm^3
• Polarizability: 21.02434 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124-130°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%