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

• ChemBase ID: 80651
• Molecular Formular: C10H10N2
• Molecular Mass: 158.1998
• Monoisotopic Mass: 158.08439833
• SMILES: n1(c2ccccc2)nccc1C
• Canonical SMILES: Cc1ccnn1c1ccccc1
• InChI: InChI=1S/C10H10N2/c1-9-7-8-11-12(9)10-5-3-2-4-6-10/h2-8H,1H3
• InChIKey: GIPOQOUSJKAZMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-1-phenyl-1H-pyrazole
• IUPAC Traditional name: 5-methyl-1-phenylpyrazole
• Synonyms: 5-Methyl-1-phenyl-1H-pyrazole

Database IDs

• CAS Number: 6831-91-0
• MDL Number: MFCD03086113
• PubChem SID: 162067771
• PubChem CID: 138845

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.258454
• LogD (pH = 7.4): 2.2586236
• Log P: 2.2586257
• Molar Refractivity: 49.5694 cm^3
• Polarizability: 19.21141 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant