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Chemical ID: 7965246
Chemical ID:
7965246
Name [?]:
3-[1,3-bis(p-tolyl)pyrazol-4-yl]-1-(4-bromophenyl)-prop-2-en-1-one
SMILES [?]:
Cc1ccc(cc1)c2c(cn(n2)c3ccc(cc3)C)C=CC(=O)c4ccc(cc4)Br
InChi [?]:
InChI=1/C26H21BrN2O/c1-18-3-7-21(8-4-18)26-22(11-16-25(30)20-9-12-23(27)13-10-20)17-29(28-26)24-14-5-19(2)6-15-24/h3-17H,1-2H3/b16-11+
InChi Info:
AuxInfo=1/0/N:1,19,3,7,15,17,4,6,25,29,20,26,28,14,18,21,10,2,16,24,5,9,27,13,22,8,30,12,11,23/E:(3,4)(5,6)(7,8)(9,10)(12,13)(14,15)/rA:30nCCCCCCCCCCNNCCCCCCCCCCOCCCCCCBr/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;d9;s10;d8s11;s11;s13;d14;s15;d16;d13s17;s16;s9;d20;s21;d22;s22;s24;d25;s26;d27;d24s28;s27;/rC:-.0184,1.5028,.0103;.0021,-.0041,.002;.0057,-.6864,-1.2013;.0239,-2.0662,-1.2152;.0392,-2.7725,-.0132;.0359,-2.0793,1.1965;.0229,-.6994,1.1978;.0583,-4.2545,-.0214;.7467,-5.1241,.9406;.4898,-6.4239,.5427;-.282,-6.3718,-.5578;-.5423,-5.0389,-.8876;-.7569,-7.4848,-1.2632;-.4412,-8.7673,-.834;-.911,-9.8626,-1.5318;-1.6946,-9.6834,-2.657;-2.0107,-8.4076,-3.087;-1.5491,-7.3083,-2.39;-2.2047,-10.8808,-3.4166;1.5471,-4.6995,2.0935;2.1243,-5.626,2.8954;2.8968,-5.2162,4.008;3.0426,-4.0304,4.2446;3.5271,-6.228,4.8837;3.3666,-7.5879,4.6118;3.9571,-8.5265,5.4316;4.7081,-8.1224,6.5228;4.871,-6.7749,6.7977;4.2898,-5.8268,5.9822;5.514,-9.416,7.6422;
Chemical Details
Atom Count
Formula: | C15H14O2 |
All Atoms: | 51 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.521 |
Area: | 671.797 |
Solvation: | -3.2739 |
Coulombic: | -17.0043 |
Bond Count [?]
All: | 54 |
Single: | 41 |
Double: | 13 |
Rotors: | 5 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 457.362 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 7.44 |
LogP (Chemaxon): | 7.78 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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