5-(trifluoromethyl)-1H-pyrazol-3-amine

• ChemBase ID: 61932
• Molecular Formular: C4H4F3N3
• Molecular Mass: 151.0898696
• Monoisotopic Mass: 151.0357318
• SMILES: c1(cc(n[nH]1)N)C(F)(F)F
• Canonical SMILES: FC(c1[nH]nc(c1)N)(F)F
• InChI: InChI=1S/C4H4F3N3/c5-4(6,7)2-1-3(8)10-9-2/h1H,(H3,8,9,10)
• InChIKey: WVORIWCOSAWJJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(trifluoromethyl)-1H-pyrazol-3-amine; 3-(trifluoromethyl)-1H-pyrazol-5-amine
• IUPAC Traditional name: 5-(trifluoromethyl)-1H-pyrazol-3-amine; 5-(trifluoromethyl)-2H-pyrazol-3-amine
• Synonyms: 3-(trifluoromethyl)-1H-pyrazol-5-amine; 5-(Trifluoromethyl)-1H-pyrazol-3-amine; 3-(Trifluoromethyl)-1H-pyrazol-5-amine; 3-Amino-5-(trifluoromethyl)-2H-pyrazole; 5-(Trifluoromethyl)-1H-pyrazol-3-amine; 3-Amino-5-(trifluoromethyl)-1H-pyrazole; 5-Amino-3-(trifluoromethyl)-1H-pyrazole

Database IDs

• CAS Number: 1017781-27-9; 1028843-19-7; 852443-61-9
• MDL Number: MFCD09834152; MFCD06738292
• PubChem SID: 162027671
• PubChem CID: 19623305

CALCULATED PROPERTIES

• Acid pKa: 13.003808
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.8014229
• LogD (pH = 7.4): 0.80149174
• Log P: 0.80149364
• Molar Refractivity: 29.3008 cm^3
• Polarizability: 9.838814 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 96 - 99 °C; 96-99°C
• Hydrophobicity(logP): 1.036

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 97%; 98%