Chemical ID: 5985456

CCOC(=O)C1CCN(CC1)C(=O)c2cc(nn2c3ccc(cc3)C)c4cccn4C
Chemical ID:
5985456
Name [?]:
ethyl 1-[5-(1-methylpyrrol-2-yl)-2-(p-tolyl)pyrazol-3-yl]carbonylpiperidine-4-carboxylate
SMILES [?]:
CCOC(=O)C1CCN(CC1)C(=O)c2cc(nn2c3ccc(cc3)C)c4cccn4C
InChi [?]:
InChI=1/C24H28N4O3/c1-4-31-24(30)18-11-14-27(15-12-18)23(29)22-16-20(21-6-5-13-26(21)3)25-28(22)19-9-7-17(2)8-10-19/h5-10,13,16,18H,4,11-12,14-15H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,25,31,2,28,27,21,23,20,24,7,11,29,8,10,15,22,6,19,16,26,14,12,4,17,30,9,18,13,5,3/E:(7,8)(9,10)(11,12)(14,15)/rA:31nCCOCOCCCNCCCOCCCNNCCCCCCCCCCCNC/rB:s1;s2;s3;d4;s4;s6;s7;s8;s9;s6s10;s9;d12;s12;d14;s15;d16;s14s17;s18;s19;d20;s21;d22;d19s23;s22;s16;d26;s27;d28;s26s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C24H28N4O3
All Atoms:31
Heavy Atoms:31
Chiral Atoms:0
ZAP Information [?]
Total:12.2266
Area:654.491
Solvation:-4.1357
Coulombic:-47.3401
Bond Count [?]
All:34
Single:25
Double:9
Rotors:7
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:420.504
H-Bond Donors:0
H-Bond Acceptors:4
XLogP:3.79
LogP (Chemaxon):2.9

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue