ethyl 5-amino-1-tert-butyl-1H-pyrazole-4-carboxylate

• ChemBase ID: 259129
• Molecular Formular: C10H17N3O2
• Molecular Mass: 211.26088
• Monoisotopic Mass: 211.1320768
• SMILES: c1(c(cnn1C(C)(C)C)C(=O)OCC)N
• Canonical SMILES: CCOC(=O)c1cnn(c1N)C(C)(C)C
• InChI: InChI=1S/C10H17N3O2/c1-5-15-9(14)7-6-12-13(8(7)11)10(2,3)4/h6H,5,11H2,1-4H3
• InChIKey: DJFSJKPXNYYPFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-amino-1-tert-butyl-1H-pyrazole-4-carboxylate
• IUPAC Traditional name: ethyl 5-amino-1-tert-butylpyrazole-4-carboxylate
• Synonyms: ethyl 5-amino-1-tert-butyl-1H-pyrazole-4-carboxylate

Database IDs

• CAS Number: 112779-14-3
• MDL Number: MFCD06637286
• PubChem SID: 164315039
• PubChem CID: 13809946

CALCULATED PROPERTIES

• LogD (pH = 7.4): 1.7257128
• Log P: 1.7257155
• Molar Refractivity: 69.4946 cm^3
• Polarizability: 21.857178 Å^3
• Polar Surface Area: 70.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7254986

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.278

Product Information

• Purity: 95%