5-methyl-3-phenyl-1H-pyrazole

• ChemBase ID: 22318
• Molecular Formular: C10H10N2
• Molecular Mass: 158.1998
• Monoisotopic Mass: 158.08439833
• SMILES: n1c(cc([nH]1)C)c1ccccc1
• Canonical SMILES: Cc1[nH]nc(c1)c1ccccc1
• InChI: InChI=1S/C10H10N2/c1-8-7-10(12-11-8)9-5-3-2-4-6-9/h2-7H,1H3,(H,11,12)
• InChIKey: QHRSESMSOJZMCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-3-phenyl-1H-pyrazole; 3-methyl-5-phenyl-1H-pyrazole
• IUPAC Traditional name: 3-methyl-5-phenyl-2H-pyrazole; 1H-pyrazole,3-methyl-5-phenyl-
• Synonyms: 3-Methyl-5-phenyl-1H-pyrazole; 5-Methyl-3-phenyl-1H-pyrazole; 3-METHYL-5-PHENYLPYRAZOLE; 3-methyl-5-phenyl-1H-pyrazole; 3-甲基-5-苯基-1H-吡唑

Database IDs

• CAS Number: 3347-62-4
• EC Number: 222-099-1
• MDL Number: MFCD00022385; MFCD00524752
• PubChem SID: 160985625
• PubChem CID: 18774

CALCULATED PROPERTIES

• Acid pKa: 14.25835
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.9746884
• LogD (pH = 7.4): 1.9760095
• Log P: 1.9760264
• Molar Refractivity: 49.3506 cm^3
• Polarizability: 19.920677 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 123 - 125°C; 124-127°C; 126-127°C; 135 - 136 °C; 135-136°C
• Hydrophobicity(logP): 2.608

Safety Information

• Storage Warning: IRRITANT; Irritant
• RTECS: UQ7525000
• TSCA Listed: false; 否

Product Information

• Purity: >95%; 95%; 97%; 98%

DETAILS

MP Biomedicals - 05216197

MP Biomedicals Rare Chemical collection