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Chemical ID: 7968248
Chemical ID:
7968248
Name [?]:
ethyl 5-(4-fluorophenyl)-1-[(4-methoxyphenyl)methyl]pyrazole-3-carboxylate
SMILES [?]:
CCOC(=O)c1cc(n(n1)Cc2ccc(cc2)OC)c3ccc(cc3)F
InChi [?]:
InChI=1/C20H19FN2O3/c1-3-26-20(24)18-12-19(15-6-8-16(21)9-7-15)23(22-18)13-14-4-10-17(25-2)11-5-14/h4-12H,3,13H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,19,2,13,17,21,25,22,24,14,16,7,11,12,20,23,15,6,8,4,26,10,9,5,18,3/E:(4,5)(6,7)(8,9)(10,11)/rA:26nCCOCOCCCNNCCCCCCCOCCCCCCCF/rB:s1;s2;s3;d4;s4;s6;d7;s8;d6s9;s9;s11;s12;d13;s14;d15;d12s16;s15;s18;s8;s20;d21;s22;d23;d20s24;s23;/rC:-.0396,1.4981,-.0102;-.1817,-.0208,.1064;.6277,-.4992,1.2129;.6583,-1.8138,1.5062;.0087,-2.599,.8448;1.4811,-2.3001,2.6311;1.6157,-3.6419,3.0507;2.4696,-3.6057,4.1172;2.8124,-2.2991,4.3042;2.2311,-1.5627,3.4268;3.7152,-1.8082,5.3483;5.1043,-1.6607,4.7829;5.987,-2.7237,4.8347;7.261,-2.5908,4.3174;7.6544,-1.3898,3.7452;6.7666,-.3249,3.6941;5.492,-.4644,4.2081;8.9073,-1.2565,3.2361;9.0064,.0747,2.726;2.9332,-4.7624,4.9158;3.1333,-4.6289,6.2899;3.5655,-5.7099,7.0297;3.8009,-6.9269,6.4102;3.6041,-7.0644,5.0455;3.1661,-5.9911,4.2979;4.2241,-7.9827,7.1392;
Chemical Details
Atom Count
Formula: | C6H5BrClN |
All Atoms: | 45 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.27384 |
Area: | 569.069 |
Solvation: | -4.95288 |
Coulombic: | -37.5672 |
Bond Count [?]
All: | 47 |
Single: | 38 |
Double: | 9 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 354.375 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 4.61 |
LogP (Chemaxon): | 3.72 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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