ChemDB: Chemical Search
Download
Chemical ID: 5987904
Chemical ID:
5987904
Name [?]:
5-(3-methoxyphenyl)-2-(3-nitrophenyl)-N,N-dipropyl-pyrazole-3-carboxamide
SMILES [?]:
CCCN(CCC)C(=O)c1cc(nn1c2cccc(c2)[N+](=O)[O-])c3cccc(c3)OC
InChi [?]:
InChI=1/C23H26N4O4/c1-4-12-25(13-5-2)23(28)22-16-21(17-8-6-11-20(14-17)31-3)24-26(22)18-9-7-10-19(15-18)27(29)30/h6-11,14-16H,4-5,12-13H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,7,31,2,6,26,17,25,16,18,27,3,5,29,20,11,24,15,19,28,12,10,8,13,4,14,21,9,22,23,30/E:(1,2)(4,5)(12,13)(29,30)/CRV:27.5/rA:31nCCCNCCCCOCCCNNCCCCCCN+OO-CCCCCCOC/rB:s1;s2;s3;s4;s5;s6;s4;d8;s8;d10;s11;d12;s10s13;s14;s15;d16;s17;d18;d15s19;s19;d21;s21;s12;s24;d25;s26;d27;d24s28;s28;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H26N4O4 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.38921 |
Area: | 652.238 |
Solvation: | -8.91673 |
Coulombic: | -43.1344 |
Bond Count [?]
All: | 33 |
Single: | 23 |
Double: | 10 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 422.477 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 4.83 |
LogP (Chemaxon): | 4.32 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical | Mix Source | External ID | Descriptor | Value |
---|
Experimental Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|
Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|