ethyl 5-amino-1-benzyl-1H-pyrazole-4-carboxylate

• ChemBase ID: 113712
• Molecular Formular: C13H15N3O2
• Molecular Mass: 245.2771
• Monoisotopic Mass: 245.11642674
• SMILES: c1(c(n(nc1)Cc1ccccc1)N)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cnn(c1N)Cc1ccccc1
• InChI: InChI=1S/C13H15N3O2/c1-2-18-13(17)11-8-15-16(12(11)14)9-10-6-4-3-5-7-10/h3-8H,2,9,14H2,1H3
• InChIKey: SDKPSMKNXBQGQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-amino-1-benzyl-1H-pyrazole-4-carboxylate
• IUPAC Traditional name: ethyl 5-amino-1-benzylpyrazole-4-carboxylate
• Synonyms: ethyl 5-amino-1-benzyl-1H-pyrazole-4-carboxylate

Database IDs

• MDL Number: MFCD00502757
• PubChem SID: 162100165
• PubChem CID: 785810

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3960066
• LogD (pH = 7.4): 2.3962262
• Log P: 2.396229
• Molar Refractivity: 80.3016 cm^3
• Polarizability: 25.902748 Å^3
• Polar Surface Area: 70.14 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.683
• Hydrophobicity(logP): 2.931

Product Information

• Purity: 95%; 95+%