ChemDB: Chemical Search
Download
Chemical ID: 7170664
Chemical ID:
7170664
Name [?]:
1-methyl-4-(4-nitrobenzoyl)amino-pyrazole-3-carboxamide
SMILES [?]:
Cn1cc(c(n1)C(=O)N)NC(=O)c2ccc(cc2)[N+](=O)[O-]
InChi [?]:
InChI=1/C12H11N5O4/c1-16-6-9(10(15-16)11(13)18)14-12(19)7-2-4-8(5-3-7)17(20)21/h2-6H,1H3,(H2,13,18)(H,14,19)
InChi Info:
AuxInfo=1/1/N:1,14,18,15,17,3,13,16,4,5,7,11,9,10,6,2,19,8,12,20,21/E:(2,3)(4,5)(20,21)/CRV:17.5/rA:21nCNCCCNCONNCOCCCCCCN+OO-/rB:s1;s2;d3;s4;s2d5;s5;d7;s7;s4;s10;d11;s11;s13;d14;s15;d16;d13s17;s16;d19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H11N5O4 |
All Atoms: | 32 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 3.84706 |
Area: | 478.268 |
Solvation: | -8.10966 |
Coulombic: | -63.7987 |
Bond Count [?]
All: | 22 |
Single: | 14 |
Double: | 8 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 289.247 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 7 |
XLogP: | 0.9 |
LogP (Chemaxon): | 1.03 |
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 |
---|