Chemical ID: 7968248

CCOC(=O)c1cc(n(n1)Cc2ccc(cc2)OC)c3ccc(cc3)F
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

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue