Chemical ID: 7968282

CCOC(=O)c1cc(n(n1)Cc2ccc(cc2)Cl)c3ccc(cc3)Br
Chemical ID:
7968282
Name [?]:
ethyl 5-(4-bromophenyl)-1-[(4-chlorophenyl)methyl]pyrazole-3-carboxylate
SMILES [?]:
CCOC(=O)c1cc(n(n1)Cc2ccc(cc2)Cl)c3ccc(cc3)Br
InChi [?]:
InChI=1/C19H16BrClN2O2/c1-2-25-19(24)17-11-18(14-5-7-15(20)8-6-14)23(22-17)12-13-3-9-16(21)10-4-13/h3-11H,2,12H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,13,17,20,24,21,23,14,16,7,11,12,19,22,15,6,8,4,25,18,10,9,5,3/E:(3,4)(5,6)(7,8)(9,10)/rA:25nCCOCOCCCNNCCCCCCCClCCCCCCBr/rB:s1;s2;s3;d4;s4;s6;d7;s8;d6s9;s9;s11;s12;d13;s14;d15;d12s16;s15;s8;s19;d20;s21;d22;d19s23;s22;/rC:-.0254,1.4985,.0383;.1844,-.0154,.1085;.7502,-.4842,-1.1439;1.0216,-1.793,-1.3123;.793,-2.581,-.4164;1.5968,-2.2696,-2.5855;1.9264,-3.6047,-2.9071;2.4219,-3.5608,-4.18;2.3798,-2.2562,-4.5751;1.8928,-1.5283,-3.6354;2.8196,-1.7589,-5.8811;1.6314,-1.6442,-6.801;1.2602,-2.7187,-7.5874;.1706,-2.6141,-8.4313;-.5486,-1.4335,-8.4888;-.1766,-.3584,-7.7015;.9098,-.4662,-6.8538;-1.9169,-1.3011,-9.5489;2.9112,-4.7084,-4.9764;3.9972,-4.5507,-5.8375;4.4492,-5.6241,-6.5771;3.8268,-6.8557,-6.466;2.7484,-7.0179,-5.6134;2.2917,-5.9532,-4.8643;4.4519,-8.322,-7.4835;

Chemical Details

Atom Count
Formula:C9H10FNO2
All Atoms:41
Heavy Atoms:25
Chiral Atoms:0
ZAP Information [?]
Total:12.0967
Area:589.998
Solvation:-2.65323
Coulombic:-28.4272
Bond Count [?]
All:43
Single:34
Double:9
Rotors:6
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:419.699
H-Bond Donors:0
H-Bond Acceptors:4
XLogP:5.96
LogP (Chemaxon):5.14

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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