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Acetamide,N-methyl-N-[3-[3-(2-thienylcarbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]- (325715-02-4)

Identification
Name:Acetamide,N-methyl-N-[3-[3-(2-thienylcarbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-
Synonyms:Indiplon;N-Methyl-N-[3-[3-[2-thienylcarbonyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]acetamide;NBI 34060;
CAS:325715-02-4
Molecular Formula: C20H16N4O2S
Molecular Weight: 0
InChI: InChI=1/C20H16N4O2S/c1-13(25)23(2)15-6-3-5-14(11-15)17-8-9-21-20-16(12-22-24(17)20)19(26)18-7-4-10-27-18/h3-12H,1-2H3
Molecular Structure: (C20H16N4O2S) Indiplon;N-Methyl-N-[3-[3-[2-thienylcarbonyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]acetamide;NBI 3406...
Properties
Flash Point: °C
Boiling Point: °Cat760mmHg
Density:1.35g/cm3
Refractive index:1.699
Specification:

The Indiplon with the CAS number 325715-02-4 is also called Acetamide,N-methyl-N-[3-[3-(2-thienylcarbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-. Both the systematic name and IUPAC name are N-methyl-N-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,
5-a]pyrimidin-7-yl]phenyl]acetamide. Its molecular formula is C20H16N4O2S. The product category is API.

The properties of the chemical are: (1)ACD/LogP: 1.66; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.66; (4)ACD/LogD (pH 7.4): 1.66; (5)ACD/BCF (pH 5.5): 10.77; (6)ACD/BCF (pH 7.4): 10.77; (7)ACD/KOC (pH 5.5): 190.72; (8)ACD/KOC (pH 7.4): 190.72; (9)#H bond acceptors: 6; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 95.81 Å2; (13)Index of Refraction: 1.699; (14)Molar Refractivity: 107.68 cm3; (15)Molar Volume: 278.7 cm3; (16)Polarizability: 42.69×10-24cm3; (17)Surface Tension: 55.5 dyne/cm.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(c2cnn3c(c1cccc(N(C(=O)C)C)c1)ccnc23)c4sccc4
(2)InChI: InChI=1/C20H16N4O2S/c1-13(25)23(2)15-6-3-5-14(11-15)17-8-9-21-20-16(12-22-24(17)20)19(26)18-7-4-10-27-18/h3-12H,1-2H3
(3)InChIKey: CBIAWPMZSFFRGN-UHFFFAOYAG

Biological Activity: Potent GABA A receptor positive allosteric modulator that acts at the benzodiazepine site (K i values are 1.2 and 1.7 nM in rat frontal cortex and cerebellum respectively). Displays ~ 10-fold selectivity for α 1 subunit-containing receptors (EC 50 values are 2.6, 24, 60 and 77 nM for α 1 β 2 γ 2, α 2 β 2 γ 2, α 3 β 3 γ 2 and α 5 β 2 γ 2 receptors respectively). Exhibits sedative, hypnotic, anxiolytic and anticonvulsant activity in vivo and is orally active.
Flash Point: °C
Safety Data
 

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