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Chemical ID: 7966815
Chemical ID:
7966815
Name [?]:
4-[2-(3-chloro-4-fluoro-phenyl)-5-(p-tolyl)pyrazol-3-yl]amino-4-oxo-but-2-enoic acid
SMILES [?]:
Cc1ccc(cc1)c2cc(n(n2)c3ccc(c(c3)Cl)F)NC(=O)C=CC(=O)O
InChi [?]:
InChI=1/C20H15ClFN3O3/c1-12-2-4-13(5-3-12)17-11-18(23-19(26)8-9-20(27)28)25(24-17)14-6-7-16(22)15(21)10-14/h2-11H,1H3,(H,23,26)(H,27,28)/b9-8+
InChi Info:
AuxInfo=1/1/N:1,3,7,4,6,14,15,24,25,18,9,2,5,13,17,16,8,10,22,26,19,20,21,12,11,23,27,28/E:(2,3)(4,5)(27,28)/rA:28nCCCCCCCCCCNNCCCCCCClFNCOCCCOO/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;d9;s10;d8s11;s11;s13;d14;s15;d16;d13s17;s17;s16;s10;s21;d22;s22;d24;s25;d26;s26;/rC:-.0184,1.5028,.0103;.0021,-.0041,.002;.0057,-.6865,-1.2011;.0244,-2.0665,-1.2146;.0401,-2.7722,-.0132;.0368,-2.0796,1.1959;.0229,-.6995,1.1975;.0597,-4.256,-.0214;.071,-5.0872,1.1141;.0875,-6.3773,.6848;.0866,-6.3596,-.6773;.0638,-5.0222,-1.0925;.1011,-7.4825,-1.5158;.8013,-8.6215,-1.1403;.8144,-9.7274,-1.9672;.1303,-9.7015,-3.1709;-.5688,-8.566,-3.5481;-.5892,-7.4595,-2.72;-1.4247,-8.5356,-5.0582;.1447,-10.7844,-3.9786;.103,-7.5116,1.4919;.1019,-7.3841,2.8336;.0875,-6.2786,3.3391;.1183,-8.5865,3.689;.1173,-8.4595,5.0264;.1337,-9.6609,5.8811;.1481,-10.7654,5.376;.1326,-9.5334,7.2227;
Chemical Details
Atom Count
Formula: | C7H17NO |
All Atoms: | 43 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.2505 |
Area: | 626.304 |
Solvation: | -4.40711 |
Coulombic: | -57.1625 |
Bond Count [?]
All: | 45 |
Single: | 34 |
Double: | 11 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 399.803 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 4.65 |
LogP (Chemaxon): | 4.49 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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