3-tert-butyl-1-[(2,4-dichlorophenyl)methyl]-1H-pyrazole-5-carbohydrazide

• ChemBase ID: 73552
• Molecular Formular: C15H18Cl2N4O
• Molecular Mass: 341.23562
• Monoisotopic Mass: 340.08576658
• SMILES: n1c(C(C)(C)C)cc(n1Cc1ccc(cc1Cl)Cl)C(=O)NN
• Canonical SMILES: NNC(=O)c1cc(nn1Cc1ccc(cc1Cl)Cl)C(C)(C)C
• InChI: InChI=1S/C15H18Cl2N4O/c1-15(2,3)13-7-12(14(22)19-18)21(20-13)8-9-4-5-10(16)6-11(9)17/h4-7H,8,18H2,1-3H3,(H,19,22)
• InChIKey: QZTPHSIBWMQJLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-tert-butyl-1-[(2,4-dichlorophenyl)methyl]-1H-pyrazole-5-carbohydrazide
• IUPAC Traditional name: 5-tert-butyl-2-[(2,4-dichlorophenyl)methyl]pyrazole-3-carbohydrazide
• Synonyms: 3-tert-Butyl-1-(2,4-dichlorobenzyl)-1H-pyrazole-5-carbohydrazide

Database IDs

• MDL Number: MFCD01571371
• PubChem SID: 162038471
• PubChem CID: 2735667

CALCULATED PROPERTIES

• Acid pKa: 13.826497
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.7378547
• LogD (pH = 7.4): 3.7387295
• Log P: 3.7387407
• Molar Refractivity: 100.9175 cm^3
• Polarizability: 33.831913 Å^3
• Polar Surface Area: 72.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 148-150°C

Safety Information

• Storage Warning: Irritant