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Chemical ID: 7965823

Cc1ccc(cc1)c2cc(cc(n2)c3ccccc3)c4cn(nc4c5ccc(cc5)F)c6ccc(cc6)C

Chemical ID:

7965823

Name [?]:

4-[3-(4-fluorophenyl)-1-(p-tolyl)pyrazol-4-yl]-2-phenyl-6-(p-tolyl)pyridine

SMILES [?]:

Cc1ccc(cc1)c2cc(cc(n2)c3ccccc3)c4cn(nc4c5ccc(cc5)F)c6ccc(cc6)C

InChi [?]:

InChI=1/C34H26FN3/c1-23-8-12-26(13-9-23)33-21-28(20-32(36-33)25-6-4-3-5-7-25)31-22-38(30-18-10-24(2)11-19-30)37-34(31)27-14-16-29(35)17-15-27/h3-22H,1-2H3

InChi Info:

AuxInfo=1/0/N:1,38,17,16,18,15,19,3,7,34,36,4,6,26,30,27,29,33,37,11,9,21,2,35,14,5,25,10,28,32,20,12,8,24,31,13,23,22/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)/rA:38nCCCCCCCCCCCCNCCCCCCCCNNCCCCCCCFCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;d9;s10;d11;d8s12;s12;s14;d15;s16;d17;d14s18;s10;d20;s21;s22;s20d23;s24;s25;d26;s27;d28;d25s29;s28;s22;s32;d33;s34;d35;d32s36;s35;/rC:-.0184,1.5028,.0103;.0021,-.0041,.002;.0057,-.6865,-1.2011;.0239,-2.0665,-1.2147;.0392,-2.7723,-.0132;.0359,-2.0796,1.1959;.0229,-.6995,1.1976;.0583,-4.2558,-.0214;.0676,-4.9496,1.1843;.0852,-6.3463,1.165;.0927,-6.9931,-.0736;.0825,-6.2296,-1.236;.0608,-4.9046,-1.178;.0908,-6.9054,-2.5568;.103,-8.2969,-2.6303;.1107,-8.9203,-3.8616;.1069,-8.1664,-5.0214;.0948,-6.7849,-4.9543;.0807,-6.151,-3.7284;.0961,-7.1234,2.4278;.9329,-6.9298,3.4865;.6188,-7.8406,4.4332;-.4395,-8.6247,3.9589;-.7664,-8.2003,2.7578;-1.8394,-8.7548,1.8978;-2.5772,-7.911,1.069;-3.5747,-8.4315,.2705;-3.8435,-9.7905,.2915;-3.113,-10.6329,1.1139;-2.1095,-10.1223,1.9112;-4.8212,-10.2958,-.4922;1.2461,-7.9777,5.6782;2.2863,-7.1279,6.0305;2.9028,-7.2656,7.2588;2.4854,-8.2487,8.1371;1.4499,-9.0966,7.7892;.8253,-8.96,6.565;3.1609,-8.3969,9.4761;

Chemical Details

Atom Count

Formula:	C₁₂H₁₆N₂O₃
All Atoms:	64
Heavy Atoms:	38
Chiral Atoms:	0

ZAP Information [?]

Total:	15.0161
Area:	752.45
Solvation:	-3.79518
Coulombic:	-19.1662

Bond Count [?]

All:	69
Single:	52
Double:	17
Rotors:	5
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	495.589
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	9.72
LogP (Chemaxon):	9.7

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value