Chemical ID: 5995768

Cc1ccc(cc1)n2c(c(c(n2)C)c3ccccc3)NC(=O)CCC(=O)O
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

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Descriptor Annotations

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