3-[3-(2,5-dimethyl-1H-pyrrol-1-yl)thiophen-2-yl]-1H-pyrazol-5-amine

• ChemBase ID: 41677
• Molecular Formular: C13H14N4S
• Molecular Mass: 258.34206
• Monoisotopic Mass: 258.09391747
• SMILES: c1(c(c2cc([nH]n2)N)scc1)n1c(ccc1C)C
• Canonical SMILES: Nc1[nH]nc(c1)c1sccc1n1c(C)ccc1C
• InChI: InChI=1S/C13H14N4S/c1-8-3-4-9(2)17(8)11-5-6-18-13(11)10-7-12(14)16-15-10/h3-7H,1-2H3,(H3,14,15,16)
• InChIKey: XKKBTMNWUNIAJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(2,5-dimethyl-1H-pyrrol-1-yl)thiophen-2-yl]-1H-pyrazol-5-amine
• IUPAC Traditional name: 5-[3-(2,5-dimethylpyrrol-1-yl)thiophen-2-yl]-2H-pyrazol-3-amine
• Synonyms: 3-[3-(2,5-Dimethyl-1H-pyrrol-1-yl)-2-thienyl]-1H-pyrazol-5-amine

Database IDs

• MDL Number: MFCD02661683
• PubChem SID: 162046440
• PubChem CID: 3525899

CALCULATED PROPERTIES

• Acid pKa: 13.826844
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.5756494
• LogD (pH = 7.4): 1.5765879
• Log P: 1.5766
• Molar Refractivity: 85.405 cm^3
• Polarizability: 29.388187 Å^3
• Polar Surface Area: 59.63 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 184 - 186 °C; 184-186°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%