1-[1-(thiophen-2-yl)ethyl]-1H-pyrazol-5-amine

• ChemBase ID: 16762
• Molecular Formular: C9H11N3S
• Molecular Mass: 193.26874
• Monoisotopic Mass: 193.06736837
• SMILES: n1(C(c2cccs2)C)c(ccn1)N
• Canonical SMILES: Nc1ccnn1C(c1cccs1)C
• InChI: InChI=1S/C9H11N3S/c1-7(8-3-2-6-13-8)12-9(10)4-5-11-12/h2-7H,10H2,1H3
• InChIKey: CPVPMUSLZDTBPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(thiophen-2-yl)ethyl]-1H-pyrazol-5-amine
• IUPAC Traditional name: 2-[1-(thiophen-2-yl)ethyl]pyrazol-3-amine
• Synonyms: 1-(1-thien-2-ylethyl)-1H-pyrazol-5-amine; 2-(1-Thiophen-2-yl-ethyl)-2H-pyrazol-3-ylamine

Database IDs

• CAS Number: 956949-76-1
• MDL Number: MFCD06655423
• PubChem SID: 160980069
• PubChem CID: 3154158

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7122765
• LogD (pH = 7.4): 1.715361
• Log P: 1.7154005
• Molar Refractivity: 64.8364 cm^3
• Polarizability: 20.1242 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.195

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%