Chemical ID: 7963452

Cc1ccc(cc1)Oc2ccc(cc2)c3c(cn(n3)c4ccc(cc4)F)C=O
Chemical ID:
7963452
Name [?]:
1-(4-fluorophenyl)-3-[4-(4-methylphenoxy)phenyl]-pyrazole-4-carbaldehyde
SMILES [?]:
Cc1ccc(cc1)Oc2ccc(cc2)c3c(cn(n3)c4ccc(cc4)F)C=O
InChi [?]:
InChI=1/C23H17FN2O2/c1-16-2-10-21(11-3-16)28-22-12-4-17(5-13-22)23-18(15-27)14-26(25-23)20-8-6-19(24)7-9-20/h2-15H,1H3
InChi Info:
AuxInfo=1/0/N:1,3,7,11,13,22,24,21,25,4,6,10,14,17,27,2,12,16,23,20,5,9,15,26,19,18,28,8/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/rA:28nCCCCCCCOCCCCCCCCCNNCCCCCCFCO/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;s9;d10;s11;d12;d9s13;s12;s15;d16;s17;d15s18;s18;s20;d21;s22;d23;d20s24;s23;s16;d27;/rC:5.3848,-3.3667,-1.6828;3.9594,-3.5705,-1.2381;3.6912,-3.9664,.0593;2.3856,-4.154,.4696;1.3428,-3.9447,-.4216;1.6147,-3.5474,-1.723;2.9218,-3.3558,-2.1265;.0576,-4.1289,-.0207;.1078,-4.629,1.2414;.0418,-3.7696,2.3303;.0921,-4.2739,3.6125;.2094,-5.6488,3.8153;.2754,-6.5092,2.7196;.2193,-5.999,1.44;.2642,-6.1942,5.192;-.2997,-7.4708,5.6492;-.0094,-7.5618,6.9997;.6664,-6.4557,7.3498;.8314,-5.6304,6.2341;1.139,-6.1735,8.6385;.9241,-7.0768,9.671;1.391,-6.7971,10.9402;2.0734,-5.6168,11.1835;2.2884,-4.7144,10.1551;1.828,-4.993,8.8833;2.5294,-5.345,12.4258;-1.0244,-8.4517,4.8384;-1.4391,-9.472,5.3476;

Chemical Details

Atom Count
Formula:C14H22N2O2
All Atoms:45
Heavy Atoms:28
Chiral Atoms:0
ZAP Information [?]
Total:9.95588
Area:589.352
Solvation:-4.77793
Coulombic:-24.4735
Bond Count [?]
All:48
Single:36
Double:12
Rotors:5
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:372.392
H-Bond Donors:0
H-Bond Acceptors:4
XLogP:5.71
LogP (Chemaxon):5.8

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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