tert-butyl 2-(5-amino-1H-pyrazol-3-yl)pyrrolidine-1-carboxylate

• ChemBase ID: 62448
• Molecular Formular: C12H20N4O2
• Molecular Mass: 252.3128
• Monoisotopic Mass: 252.1586259
• SMILES: c1(cc([nH]n1)N)C1N(C(=O)OC(C)(C)C)CCC1
• Canonical SMILES: O=C(N1CCCC1c1n[nH]c(c1)N)OC(C)(C)C
• InChI: InChI=1S/C12H20N4O2/c1-12(2,3)18-11(17)16-6-4-5-9(16)8-7-10(13)15-14-8/h7,9H,4-6H2,1-3H3,(H3,13,14,15)
• InChIKey: KBOWWRPKCWLRQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2-(5-amino-1H-pyrazol-3-yl)pyrrolidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 2-(5-amino-1H-pyrazol-3-yl)pyrrolidine-1-carboxylate
• Synonyms: 2-(5-Amino-1H-pyrazol-3-yl)-pyrrolidine-1-carboxylic acid tert-butyl ester

Database IDs

• MDL Number: MFCD06656719
• PubChem SID: 162028187
• PubChem CID: 53403669

CALCULATED PROPERTIES

• Acid pKa: 13.822769
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0770965
• LogD (pH = 7.4): 1.0785438
• Log P: 1.0785624
• Molar Refractivity: 68.7063 cm^3
• Polarizability: 26.05113 Å^3
• Polar Surface Area: 84.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false