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Chemical ID: 7963465

c1ccc(cc1)n2cc(c(n2)c3ccc(cc3)Oc4ccc(cc4)Br)C=O

Chemical ID:

7963465

Name [?]:

3-[4-(4-bromophenoxy)phenyl]-1-phenyl-pyrazole-4-carbaldehyde

SMILES [?]:

c1ccc(cc1)n2cc(c(n2)c3ccc(cc3)Oc4ccc(cc4)Br)C=O

InChi [?]:

InChI=1/C22H15BrN2O2/c23-18-8-12-21(13-9-18)27-20-10-6-16(7-11-20)22-17(15-26)14-25(24-22)19-4-2-1-3-5-19/h1-15H

InChi Info:

AuxInfo=1/0/N:1,2,6,3,5,13,17,21,23,14,16,20,24,8,26,12,9,22,4,15,19,10,25,11,7,27,18/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/rA:27nCCCCCCNCCCNCCCCCCOCCCCCCBrCO/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s9;s7d10;s10;s12;d13;s14;d15;d12s16;s15;s18;s19;d20;s21;d22;d19s23;s22;s9;d26;/rC:-.0484,.8673,-.8631;1.1192,1.5587,-1.1297;2.3432,.9843,-.8481;2.4007,-.2889,-.2967;1.2264,-.9806,-.0302;.0055,-.4007,-.3141;3.6406,-.8744,-.0103;3.8144,-2.0972,.5166;5.1755,-2.3118,.6483;5.8339,-1.0975,.1494;4.8835,-.2765,-.2355;7.2933,-.8485,.0861;8.1329,-1.3584,1.0761;9.4903,-1.1254,1.0141;10.0219,-.3837,-.0329;9.1885,.1258,-1.0201;7.8309,-.1086,-.9668;11.3598,-.1558,-.0912;11.5896,1.0068,.5739;12.873,1.5306,.6344;13.1042,2.7127,1.3105;12.0572,3.3744,1.9271;10.7767,2.8539,1.868;10.5401,1.6747,1.1885;12.3769,4.9922,2.8525;5.8286,-3.5102,1.1794;5.159,-4.4479,1.5598;

Chemical Details

Atom Count

Formula:	C₈H₁₀N₂O₂
All Atoms:	42
Heavy Atoms:	27
Chiral Atoms:	0

ZAP Information [?]

Total:	10.847
Area:	591.168
Solvation:	-3.93219
Coulombic:	-21.5959

Bond Count [?]

All:	45
Single:	33
Double:	12
Rotors:	5
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	419.271
H-Bond Donors:	0
H-Bond Acceptors:	4
XLogP:	5.91
LogP (Chemaxon):	5.98

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value