2-(1,3-benzothiazol-2-yl)-2H,4H,5H,6H-cyclopenta[c]pyrazol-3-amine

• ChemBase ID: 116408
• Molecular Formular: C13H12N4S
• Molecular Mass: 256.32618
• Monoisotopic Mass: 256.0782674
• SMILES: n1(c2nc3c(s2)cccc3)c(c2c(n1)CCC2)N
• Canonical SMILES: Nc1c2CCCc2nn1c1nc2c(s1)cccc2
• InChI: InChI=1S/C13H12N4S/c14-12-8-4-3-6-9(8)16-17(12)13-15-10-5-1-2-7-11(10)18-13/h1-2,5,7H,3-4,6,14H2
• InChIKey: DNHCMHKDOYLGDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,3-benzothiazol-2-yl)-2H,4H,5H,6H-cyclopenta[c]pyrazol-3-amine
• IUPAC Traditional name: 2-(1,3-benzothiazol-2-yl)-4H,5H,6H-cyclopenta[c]pyrazol-3-amine
• Synonyms: 2-(1,3-benzothiazol-2-yl)-2,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-amine

Database IDs

• MDL Number: MFCD16631736
• PubChem SID: 162100990
• PubChem CID: 45496469

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0215647
• LogD (pH = 7.4): 3.025457
• Log P: 3.0255067
• Molar Refractivity: 71.3748 cm^3
• Polarizability: 27.806742 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.252

Product Information

• Purity: 95+%