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Chemical ID: 5995768
Chemical ID:
5995768
Name [?]:
4-[5-methyl-4-phenyl-2-(p-tolyl)pyrazol-3-yl]amino-4-oxo-butanoic acid
SMILES [?]:
Cc1ccc(cc1)n2c(c(c(n2)C)c3ccccc3)NC(=O)CCC(=O)O
InChi [?]:
InChI=1/C21H21N3O3/c1-14-8-10-17(11-9-14)24-21(22-18(25)12-13-19(26)27)20(15(2)23-24)16-6-4-3-5-7-16/h3-11H,12-13H2,1-2H3,(H,22,25)(H,26,27)
InChi Info:
AuxInfo=1/1/N:1,13,17,16,18,15,19,3,7,4,6,23,24,2,11,14,5,21,25,10,9,20,12,8,22,26,27/E:(4,5)(6,7)(8,9)(10,11)(26,27)/rA:27nCCCCCCCNCCCNCCCCCCCNCOCCCOO/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;d9;s10;s8d11;s11;s10;s14;d15;s16;d17;d14s18;s9;s20;d21;s21;s23;s24;d25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H21N3O3 |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.5977 |
Area: | 589.924 |
Solvation: | -4.15043 |
Coulombic: | -51.1221 |
Bond Count [?]
All: | 29 |
Single: | 19 |
Double: | 10 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 363.41 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 3.72 |
LogP (Chemaxon): | 3.38 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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