tert-butyl 4-iodo-3,5-dimethyl-1H-pyrazole-1-carboxylate

• ChemBase ID: 101183
• Molecular Formular: C10H15IN2O2
• Molecular Mass: 322.14277
• Monoisotopic Mass: 322.01782573
• SMILES: n1(nc(c(c1C)I)C)C(=O)OC(C)(C)C
• Canonical SMILES: Cc1nn(c(c1I)C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C10H15IN2O2/c1-6-8(11)7(2)13(12-6)9(14)15-10(3,4)5/h1-5H3
• InChIKey: BUHPTZHNAXELNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-iodo-3,5-dimethyl-1H-pyrazole-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-iodo-3,5-dimethylpyrazole-1-carboxylate
• Synonyms: tert-butyl 4-iodo-3,5-dimethyl-1H-pyrazole-1-carboxylate

Database IDs

• CAS Number: 857283-71-7
• MDL Number: MFCD08271887
• PubChem SID: 162086836
• PubChem CID: 7537494

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5303652
• LogD (pH = 7.4): 2.5303657
• Log P: 2.5303657
• Molar Refractivity: 67.5486 cm^3
• Polarizability: 25.91166 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%