3-ethyl-4-phenyl-1H-pyrazol-5-amine

• ChemBase ID: 19023
• Molecular Formular: C11H13N3
• Molecular Mass: 187.24102
• Monoisotopic Mass: 187.11094743
• SMILES: c1(c([nH]nc1CC)N)c1ccccc1
• Canonical SMILES: CCc1n[nH]c(c1c1ccccc1)N
• InChI: InChI=1S/C11H13N3/c1-2-9-10(11(12)14-13-9)8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H3,12,13,14)
• InChIKey: CXZWOBWWNRMXCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl-4-phenyl-1H-pyrazol-5-amine
• IUPAC Traditional name: 5-ethyl-4-phenyl-2H-pyrazol-3-amine
• Synonyms: 5-Ethyl-4-phenyl-2H-pyrazol-3-ylamine

Database IDs

• MDL Number: MFCD03085964
• PubChem SID: 160982330
• PubChem CID: 820346

CALCULATED PROPERTIES

• Acid pKa: 14.802365
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.0013134
• LogD (pH = 7.4): 2.0167263
• Log P: 2.0169263
• Molar Refractivity: 58.0537 cm^3
• Polarizability: 22.87184 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false