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

• ChemBase ID: 113594
• Molecular Formular: C13H15N3S
• Molecular Mass: 245.3433
• Monoisotopic Mass: 245.0986685
• SMILES: n1(c(c2c(n1)CSC2)N)c1c(c(ccc1)C)C
• Canonical SMILES: Nc1c2CSCc2nn1c1cccc(c1C)C
• InChI: InChI=1S/C13H15N3S/c1-8-4-3-5-12(9(8)2)16-13(14)10-6-17-7-11(10)15-16/h3-5H,6-7,14H2,1-2H3
• InChIKey: XPRSFIVEDWGNNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04440709
• PubChem SID: 162098438
• PubChem CID: 4188026

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7383296
• LogD (pH = 7.4): 2.738662
• Log P: 2.7386663
• Molar Refractivity: 74.1313 cm^3
• Polarizability: 28.091496 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.365

Product Information

• Purity: 95+%