1-tert-butyl-5-methyl-1H-pyrazole-3-carbohydrazide

• ChemBase ID: 91890
• Molecular Formular: C9H16N4O
• Molecular Mass: 196.24954
• Monoisotopic Mass: 196.13241115
• SMILES: n1c(cc(n1C(C)(C)C)C)C(=O)NN
• Canonical SMILES: NNC(=O)c1cc(n(n1)C(C)(C)C)C
• InChI: InChI=1S/C9H16N4O/c1-6-5-7(8(14)11-10)12-13(6)9(2,3)4/h5H,10H2,1-4H3,(H,11,14)
• InChIKey: TWKKUKBETOOWRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-tert-butyl-5-methyl-1H-pyrazole-3-carbohydrazide
• IUPAC Traditional name: 1-tert-butyl-5-methylpyrazole-3-carbohydrazide
• Synonyms: 1-tert-Butyl-5-methyl-1H-pyrazole-3-carbohydrazide 97%; 1-(tert-butyl)-5-methyl-1H-pyrazole-3-carbohydrazide

Database IDs

• CAS Number: 306937-23-5
• MDL Number: MFCD02180901
• PubChem SID: 162078588
• PubChem CID: 2735685

CALCULATED PROPERTIES

• Acid pKa: 13.71701
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.5940701
• LogD (pH = 7.4): 0.59463435
• Log P: 0.59464175
• Molar Refractivity: 67.1072 cm^3
• Polarizability: 20.474745 Å^3
• Polar Surface Area: 72.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 85-88°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%