tert-butyl 3-(4-methyl-1H-pyrazol-1-yl)azetidine-1-carboxylate

• ChemBase ID: 276198
• Molecular Formular: C12H19N3O2
• Molecular Mass: 237.29816
• Monoisotopic Mass: 237.14772686
• SMILES: n1(C2CN(C(=O)OC(C)(C)C)C2)ncc(c1)C
• Canonical SMILES: Cc1cnn(c1)C1CN(C1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C12H19N3O2/c1-9-5-13-15(6-9)10-7-14(8-10)11(16)17-12(2,3)4/h5-6,10H,7-8H2,1-4H3
• InChIKey: INVVTVVHUFVMMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-(4-methyl-1H-pyrazol-1-yl)azetidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-(4-methylpyrazol-1-yl)azetidine-1-carboxylate
• Synonyms: tert-butyl 3-(4-methyl-1H-pyrazol-1-yl)azetidine-1-carboxylate

Database IDs

• MDL Number: MFCD19382073
• PubChem SID: 164332108
• PubChem CID: 54594055

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7214494
• LogD (pH = 7.4): 1.7215576
• Log P: 1.721559
• Molar Refractivity: 75.4233 cm^3
• Polarizability: 24.827608 Å^3
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.045

Product Information

• Purity: 95%