3-tert-butyl-1-[(3-methylphenyl)methyl]-1H-pyrazole-5-carbohydrazide

• ChemBase ID: 73608
• Molecular Formular: C16H22N4O
• Molecular Mass: 286.37208
• Monoisotopic Mass: 286.17936134
• SMILES: n1c(cc(n1Cc1cccc(c1)C)C(=O)NN)C(C)(C)C
• Canonical SMILES: NNC(=O)c1cc(nn1Cc1cccc(c1)C)C(C)(C)C
• InChI: InChI=1S/C16H22N4O/c1-11-6-5-7-12(8-11)10-20-13(15(21)18-17)9-14(19-20)16(2,3)4/h5-9H,10,17H2,1-4H3,(H,18,21)
• InChIKey: BURIRBNHVPFUOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-tert-butyl-1-[(3-methylphenyl)methyl]-1H-pyrazole-5-carbohydrazide
• IUPAC Traditional name: 5-tert-butyl-2-[(3-methylphenyl)methyl]pyrazole-3-carbohydrazide
• Synonyms: 3-tert-Butyl-1-(3-methylbenzyl)-1H-pyrazole-5-carbohydrazide

Database IDs

• CAS Number: 306937-06-4
• MDL Number: MFCD01571370
• PubChem SID: 162038527
• PubChem CID: 2735677

CALCULATED PROPERTIES

• Acid pKa: 13.826771
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.0431867
• LogD (pH = 7.4): 3.0440614
• Log P: 3.0440726
• Molar Refractivity: 96.3491 cm^3
• Polarizability: 31.803589 Å^3
• Polar Surface Area: 72.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 102-104°C

Safety Information

• Storage Warning: Harmful