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Chemical ID: 7963452
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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