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Chemical ID: 5986119
Chemical ID:
5986119
Name [?]:
5-(2,4-dimethoxyphenyl)-2-(4-methoxyphenyl)-N-sec-butyl-pyrazole-3-carboxamide
SMILES [?]:
CCC(C)NC(=O)c1cc(nn1c2ccc(cc2)OC)c3ccc(cc3OC)OC
InChi [?]:
InChI=1/C23H27N3O4/c1-6-15(2)24-23(27)21-14-20(19-12-11-18(29-4)13-22(19)30-5)25-26(21)16-7-9-17(28-3)10-8-16/h7-15H,6H2,1-5H3,(H,24,27)
InChi Info:
AuxInfo=1/1/N:1,4,20,30,28,2,14,18,15,17,23,22,25,9,3,13,16,24,21,10,8,26,6,5,11,12,7,19,29,27/E:(7,8)(9,10)/rA:30cCCCCNCOCCCNNCCCCCCOCCCCCCCOCOC/rB:s1;s2;s3;s3;s5;d6;s6;d8;s9;d10;s8s11;s12;s13;d14;s15;d16;d13s17;s16;s19;s10;s21;d22;s23;d24;d21s25;s26;s27;s24;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H27N3O4 |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.21653 |
Area: | 651.73 |
Solvation: | -7.07672 |
Coulombic: | -48.0741 |
Bond Count [?]
All: | 32 |
Single: | 23 |
Double: | 9 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 409.478 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 4.42 |
LogP (Chemaxon): | 3.21 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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