N-(3-aminophenyl)-1-ethyl-1H-pyrazole-5-carboxamide

• ChemBase ID: 18369
• Molecular Formular: C12H14N4O
• Molecular Mass: 230.26576
• Monoisotopic Mass: 230.11676109
• SMILES: c1(C(=O)Nc2cc(N)ccc2)n(ncc1)CC
• Canonical SMILES: CCn1nccc1C(=O)Nc1cccc(c1)N
• InChI: InChI=1S/C12H14N4O/c1-2-16-11(6-7-14-16)12(17)15-10-5-3-4-9(13)8-10/h3-8H,2,13H2,1H3,(H,15,17)
• InChIKey: DWUVPZSOVYADPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-aminophenyl)-1-ethyl-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-(3-aminophenyl)-2-ethylpyrazole-3-carboxamide
• Synonyms: 2-Ethyl-2H-pyrazole-3-carboxylic acid (3-amino-phenyl)-amide

Database IDs

• MDL Number: MFCD05667125
• PubChem SID: 160981676
• PubChem CID: 6485364

CALCULATED PROPERTIES

• Acid pKa: 12.941063
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.9320177
• LogD (pH = 7.4): 0.94075996
• Log P: 0.9408738
• Molar Refractivity: 79.8214 cm^3
• Polarizability: 24.500109 Å^3
• Polar Surface Area: 72.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false