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

• ChemBase ID: 113592
• Molecular Formular: C11H10ClN3S
• Molecular Mass: 251.7352
• Monoisotopic Mass: 251.02839602
• SMILES: n1(c(c2c(n1)CSC2)N)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)n1nc2c(c1N)CSC2
• InChI: InChI=1S/C11H10ClN3S/c12-7-2-1-3-8(4-7)15-11(13)9-5-16-6-10(9)14-15/h1-4H,5-6,13H2
• InChIKey: ZOHAFLZSDSYPAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-chlorophenyl)-2H,4H,6H-thieno[3,4-c]pyrazol-3-amine
• IUPAC Traditional name: 2-(3-chlorophenyl)-4H,6H-thieno[3,4-c]pyrazol-3-amine
• Synonyms: 2-(3-Chloro-phenyl)-2,6-dihydro-4H-thieno[3,4-c]pyrazol-3-ylamine

Database IDs

• MDL Number: MFCD04440707
• PubChem SID: 162098955
• PubChem CID: 2049413

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3155298
• LogD (pH = 7.4): 2.3158638
• Log P: 2.3158681
• Molar Refractivity: 68.8537 cm^3
• Polarizability: 26.416155 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.402

Product Information

• Purity: 95+%