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3608-86-4

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CAS No.: 3608-86-4
Name: 2-CHLORO-N-(1,5-DIMETHYL-3-OXO-2-PHENYL-2,3-DIHYDRO-1H-PYRAZOL-4-YL)ACETAMIDE
Article Data: 12
Molecular Structure:
Molecular Structure of 3608-86-4 (2-CHLORO-N-(1,5-DIMETHYL-3-OXO-2-PHENYL-2,3-DIHYDRO-1H-PYRAZOL-4-YL)ACETAMIDE)
Formula: C13H14ClN3O2
Molecular Weight: 279.726
Synonyms: Acetamide,N-antipyrinyl-2-chloro- (8CI);Antipyrine, 4-(2-chloroacetamido)- (6CI,7CI);4-(Chloroacetamido)antipyrine;NSC 59997;
Density: 1.36 g/cm3
Hazard Symbols: IrritantXi
PSA: 56.03000
LogP: 1.73470
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Specification

The Acetamide,2-chloro-N-(2,3-dihydro-1,5-dimethyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-, with the CAS registry number 3608-86-4, has the systematic name of 2-chloro-N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)acetamide. And the molecular formula of the chemical is C13H14ClN3O2.

The characteristics of Acetamide,2-chloro-N-(2,3-dihydro-1,5-dimethyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)- are as followings: (1)ACD/LogP: 0.08; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.08; (4)ACD/LogD (pH 7.4): 0.08; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 26.27; (8)ACD/KOC (pH 7.4): 26.26; (9)#H bond acceptors: 5; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 43.86 Å2; (13)Index of Refraction: 1.628; (14)Molar Refractivity: 73.05 cm3; (15)Molar Volume: 205.6 cm3; (16)Polarizability: 28.96×10-24cm3; (17)Surface Tension: 56.9 dyne/cm; (18)Density: 1.36 g/cm3. 

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: ClCC(=O)NC=2C(=O)N(c1ccccc1)N(C=2C)C
(2)InChI: InChI=1/C13H14ClN3O2/c1-9-12(15-11(18)8-14)13(19)17(16(9)2)10-6-4-3-5-7-10/h3-7H,8H2,1-2H3,(H,15,18)
(3)InChIKey: FFEHHJFDJVQCCX-UHFFFAOYAL