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Chemical ID: 5982504
Chemical ID:
5982504
Name [?]:
5-(3-methoxyphenyl)-2-(p-tolyl)-N-sec-butyl-pyrazole-3-carboxamide
SMILES [?]:
CCC(C)NC(=O)c1cc(nn1c2ccc(cc2)C)c3cccc(c3)OC
InChi [?]:
InChI=1/C22H25N3O2/c1-5-16(3)23-22(26)21-14-20(17-7-6-8-19(13-17)27-4)24-25(21)18-11-9-15(2)10-12-18/h6-14,16H,5H2,1-4H3,(H,23,26)
InChi Info:
AuxInfo=1/1/N:1,19,4,27,2,22,21,23,15,17,14,18,25,9,16,3,20,13,24,10,8,6,5,11,12,7,26/E:(9,10)(11,12)/rA:27cCCCCNCOCCCNNCCCCCCCCCCCCCOC/rB:s1;s2;s3;s3;s5;d6;s6;d8;s9;d10;s8s11;s12;s13;d14;s15;d16;d13s17;s16;s10;s20;d21;s22;d23;d20s24;s24;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H25N3O2 |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.9985 |
Area: | 605.269 |
Solvation: | -4.13321 |
Coulombic: | -35.9361 |
Bond Count [?]
All: | 29 |
Single: | 20 |
Double: | 9 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 363.453 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 5.03 |
LogP (Chemaxon): | 4.19 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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