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1159982-97-4

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Basic Information
CAS No.: 1159982-97-4
Name: 7-Chloropyrazolo[1,5-a]pyiMidine-3-carbonitrile
Molecular Structure:
Molecular Structure of 1159982-97-4 (7-Chloropyrazolo[1,5-a]pyiMidine-3-carbonitrile)
Formula: C7H3ClN4
Molecular Weight: 178.58
Synonyms: Y5217;
Density: 1.56 g/cm3
PSA: 53.98000
LogP: 1.25438
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Specification

The 7-Chloropyrazolo[1,5-a]pyrimidine-3-carbonitrile, with the CAS registry number 1159982-97-4, is also known as Pyrazolo[1,5-a]pyrimidine-3-carbonitrile, 7-chloro-. This chemical's molecular formula is C7H3ClN4 and molecular weight is 178.58. What's more, its systematic name is 7-Chloropyrazolo[1,5-a]pyrimidine-3-carbonitrile.

Physical properties of 7-Chloropyrazolo[1,5-a]pyrimidine-3-carbonitrile are: (1)ACD/LogP: 1.292; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.29; (4)ACD/LogD (pH 7.4): 1.29; (5)ACD/BCF (pH 5.5): 5.64; (6)ACD/BCF (pH 7.4): 5.64; (7)ACD/KOC (pH 5.5): 120.12; (8)ACD/KOC (pH 7.4): 120.12; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 53.98 Å2; (13)Index of Refraction: 1.743; (14)Molar Refractivity: 46.283 cm3; (15)Molar Volume: 114.464 cm3; (16)Polarizability: 18.348×10-24cm3; (17)Surface Tension: 64.7 dyne/cm; (18)Density: 1.56 g/cm3.

You can still convert the following datas into molecular structure:
(1)SMILES: c1cnc2c(cnn2c1Cl)C#N
(2)Std. InChI: InChI=1S/C7H3ClN4/c8-6-1-2-10-7-5(3-9)4-11-12(6)7/h1-2,4H
(3)Std. InChIKey: XXUKSBBIJKPEOT-UHFFFAOYSA-N