Name: Pyrazosulfuron
SKU: 98389-04-9

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Basic Information

Molecular Structure:
CAS No.:	98389-04-9
Name:	Pyrazosulfuron

Formula:	C₁₂H₁₄N₆O₇S
Molecular Weight:	386.34
Synonyms:	Pyrazosulfuron;5-{[(4,6-dimethoxypyrimidin-2-yl)carbamoyl]sulfamoyl}-1-methyl-1H-pyrazole-4-carboxylic acid;5-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1-methylpyrazole-4-carboxylic acid;Acide 5-{[(4,6-diméthoxy-2-pyrimidinyl)carbamoyl]sulfamoyl}-1-méthyl-1H-pyrazole-4-carboxylique;1H-Pyrazole-4-carboxylic acid, 5-[[[[(4,6-dimethoxy-2-pyrimidinyl)amino]carbonyl]amino]sulfonyl]-1-methyl-;
Density:	1.71 g/cm³
Melting Point:	202-204 °C
PSA:	183.01000
LogP:	0.98060

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Specification

The Pyrazosulfuron, with the CAS registry number 98389-04-9, has the systematic name of 5-{[(4,6-dimethoxypyrimidin-2-yl)carbamoyl]sulfamoyl}-1-methyl-1H-pyrazole-4-carboxylic acid. And the molecular formula of the chemical is C₁₂H₁₄N₆O₇S.

The characteristics of Pyrazosulfuron are as followings: (1)ACD/LogP: 0.22; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): -3.49; (4)ACD/LogD (pH 7.4): -3.93; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 13; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 154.43 Å²; (13)Index of Refraction: 1.692; (14)Molar Refractivity: 86.5 cm³; (15)Molar Volume: 225.6 cm³; (16)Polarizability: 34.29×10^-24cm³; (17)Surface Tension: 71 dyne/cm; (18)Density: 1.71 g/cm³.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=S(=O)(c1c(C(=O)O)cnn1C)NC(=O)Nc2nc(OC)cc(OC)n2
(2)InChI: InChI=1/C12H14N6O7S/c1-18-9(6(5-13-18)10(19)20)26(22,23)17-12(21)16-11-14-7(24-2)4-8(15-11)25-3/h4-5H,1-3H3,(H,19,20)(H2,14,15,16,17,21)
(3)InChIKey: VXMNDQDDWDDKOQ-UHFFFAOYAN

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Source
mouse	LD50	oral	> 5gm/kg (5000mg/kg)	Pesticide Manual. Vol. 9, Pg. 735, 1991.
mouse	LD50	skin	1052mg/kg (1052mg/kg)	Pesticide Manual. Vol. 9, Pg. 735, 1991.
quail	LD50	oral	> 2250mg/kg (2250mg/kg)	Pesticide Manual. Vol. 9, Pg. 735, 1991.
rat	LC50	inhalation	3900mg/m³ (3900mg/m³)	Pesticide Manual. Vol. 9, Pg. 735, 1991.
rat	LD50	oral	> 5gm/kg (5000mg/kg)	Pesticide Manual. Vol. 9, Pg. 735, 1991.
rat	LD50	skin	2079mg/kg (2079mg/kg)	Pesticide Manual. Vol. 9, Pg. 735, 1991.