1-(3-methylphenyl)-3-(thiophen-2-yl)-1H-pyrazol-5-amine

• ChemBase ID: 279986
• Molecular Formular: C14H13N3S
• Molecular Mass: 255.33812
• Monoisotopic Mass: 255.08301843
• SMILES: n1n(c(cc1c1sccc1)N)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)n1nc(cc1N)c1cccs1
• InChI: InChI=1S/C14H13N3S/c1-10-4-2-5-11(8-10)17-14(15)9-12(16-17)13-6-3-7-18-13/h2-9H,15H2,1H3
• InChIKey: ICAUYLNNZCMONK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-methylphenyl)-3-(thiophen-2-yl)-1H-pyrazol-5-amine
• IUPAC Traditional name: 2-(3-methylphenyl)-5-(thiophen-2-yl)pyrazol-3-amine
• Synonyms: 1-(3-methylphenyl)-3-thien-2-yl-1H-pyrazol-5-amine

Database IDs

• MDL Number: MFCD08445154
• PubChem SID: 164335896
• PubChem CID: 16228572

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.6427577
• LogD (pH = 7.4): 3.6430705
• Log P: 3.6430745
• Molar Refractivity: 75.0687 cm^3
• Polarizability: 29.959675 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.883

Product Information

• Purity: 95%