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839713-36-9

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Basic Information
CAS No.: 839713-36-9
Name: 1-[3-(4-Bromo-1-methyl-1H-pyrazol-5-yl)-4-methoxyphenyl]-3-(2,4-difluorophenyl)urea
Article Data: 5
Molecular Structure:
Molecular Structure of 839713-36-9 (1-[3-(4-Bromo-1-methyl-1H-pyrazol-5-yl)-4-methoxyphenyl]-3-(2,4-difluorophenyl)urea)
Formula: C18H15BrF2N4O2
Molecular Weight: 437.244
Synonyms: APD125;UNII-4ZA73QEW2P;Nelotanserin;
Density: 1.55 g/cm3
Boiling Point: 425.886 °C at 760 mmHg
Flash Point: 211.369 °C
PSA: 71.67000
LogP: 4.86700
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Specification

The CAS register number of 1-[3-(4-Bromo-1-methyl-1H-pyrazol-5-yl)-4-methoxyphenyl]-3-(2,4-difluorophenyl)urea is 839713-36-9. The systematic name about this chemical is 1-[3-(4-bromo-1-methyl-1H-pyrazol-5-yl)-4-methoxyphenyl]-3-(2,4-difluorophenyl)urea. The molecular formula about this chemical is C18H15BrF2N4O2 and molecular weight is 437.24.

Physical properties about 1-[3-(4-Bromo-1-methyl-1H-pyrazol-5-yl)-4-methoxyphenyl]-3-(2,4-difluorophenyl)urea are: (1)ACD/LogP: 2.98; (2)ACD/LogD (pH 5.5): 4; (3)ACD/LogD (pH 7.4): 4; (4)ACD/BCF (pH 5.5): 443; (5)ACD/BCF (pH 7.4): 443; (6)ACD/KOC (pH 5.5): 2729; (7)ACD/KOC (pH 7.4): 2727; (8)#H bond acceptors: 6; (9)#H bond donors: 2; (10)#Freely Rotating Bonds: 4; (11)Polar Surface Area: 68.18 Å2; (12)Index of Refraction: 1.628; (13)Molar Refractivity: 100.141 cm3; (14)Molar Volume: 282.051 cm3; (15)Polarizability: 39.699x10-24cm3; (16)Surface Tension: 45.38 dyne/cm; (17)Enthalpy of Vaporization: 68.061 kJ/mol; (18)Boiling Point: 425.886 °C at 760 mmHg.

You can still convert the following datas into molecular structure:
(1)SMILES: Fc1ccc(c(F)c1)NC(=O)Nc2cc(c(OC)cc2)c3c(Br)cnn3C
(2)InChI: InChI=1/C18H15BrF2N4O2/c1-25-17(13(19)9-22-25)12-8-11(4-6-16(12)27-2)23-18(26)24-15-5-3-10(20)7-14(15)21/h3-9H,1-2H3,(H2,23,24,26)
(3)InChIKey: COSPVUFTLGQDQL-UHFFFAOYAQ
(4)Std. InChI: InChI=1S/C18H15BrF2N4O2/c1-25-17(13(19)9-22-25)12-8-11(4-6-16(12)27-2)23-18(26)24-15-5-3-10(20)7-14(15)21/h3-9H,1-2H3,(H2,23,24,26)
(5)Std. InChIKey: COSPVUFTLGQDQL-UHFFFAOYSA-N