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Chemical ID: 5986650
Chemical ID:
5986650
Name [?]:
5-(2,4-dimethoxyphenyl)-2-(m-tolyl)-N-sec-butyl-pyrazole-3-carboxamide
SMILES [?]:
CCC(C)NC(=O)c1cc(nn1c2cccc(c2)C)c3ccc(cc3OC)OC
InChi [?]:
InChI=1/C23H27N3O3/c1-6-16(3)24-23(27)21-14-20(19-11-10-18(28-4)13-22(19)29-5)25-26(21)17-9-7-8-15(2)12-17/h7-14,16H,6H2,1-5H3,(H,24,27)
InChi Info:
AuxInfo=1/1/N:1,19,4,29,27,2,15,16,14,22,21,18,24,9,17,3,13,23,20,10,8,25,6,5,11,12,7,28,26/rA:29cCCCCNCOCCCNNCCCCCCCCCCCCCOCOC/rB:s1;s2;s3;s3;s5;d6;s6;d8;s9;d10;s8s11;s12;s13;d14;s15;d16;d13s17;s17;s10;s20;d21;s22;d23;d20s24;s25;s26;s23;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H27N3O3 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.97663 |
Area: | 635.124 |
Solvation: | -5.90148 |
Coulombic: | -41.6357 |
Bond Count [?]
All: | 31 |
Single: | 22 |
Double: | 9 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 393.479 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 4.95 |
LogP (Chemaxon): | 3.93 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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