2-(3,4-dimethylphenyl)-2H,4H,6H-thieno[3,4-c]pyrazol-3-amine

• ChemBase ID: 113595
• Molecular Formular: C13H15N3S
• Molecular Mass: 245.3433
• Monoisotopic Mass: 245.0986685
• SMILES: n1(c(c2c(n1)CSC2)N)c1cc(c(cc1)C)C
• Canonical SMILES: Cc1cc(ccc1C)n1nc2c(c1N)CSC2
• InChI: InChI=1S/C13H15N3S/c1-8-3-4-10(5-9(8)2)16-13(14)11-6-17-7-12(11)15-16/h3-5H,6-7,14H2,1-2H3
• InChIKey: SIWLPGBBIXPRDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4-dimethylphenyl)-2H,4H,6H-thieno[3,4-c]pyrazol-3-amine
• IUPAC Traditional name: 2-(3,4-dimethylphenyl)-4H,6H-thieno[3,4-c]pyrazol-3-amine
• Synonyms: 2-(3,4-Dimethylphenyl)-2,6-dihydro-4H-thieno[3,4-c]pyrazol-3-amine

Database IDs

• MDL Number: MFCD04440710
• PubChem SID: 162098963
• PubChem CID: 2049415

CALCULATED PROPERTIES

• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7383277
• LogD (pH = 7.4): 2.738662
• Log P: 2.7386663
• Molar Refractivity: 74.1313 cm^3
• Polarizability: 28.090128 Å^3

PROPERTIES

Physical Property

• Partition Coefficient: 2.404

Product Information

• Purity: 95+%