ChemDB: Chemical Search
Download
Chemical ID: 7220874
Chemical ID:
7220874
Name [?]:
N-[1-[(1-ethylpyrazol-4-yl)methyl]pyrazol-4-yl]-3-(5-methyl-4-nitro-pyrazol-1-yl)-propanamide
SMILES [?]:
CCn1cc(cn1)Cn2cc(cn2)NC(=O)CCn3c(c(cn3)[N+](=O)[O-])C
InChi [?]:
InChI=1/C16H20N8O3/c1-3-21-9-13(6-17-21)10-22-11-14(7-18-22)20-16(25)4-5-23-12(2)15(8-19-23)24(26)27/h6-9,11H,3-5,10H2,1-2H3,(H,20,25)
InChi Info:
AuxInfo=1/1/N:1,27,2,17,18,6,12,22,4,8,10,20,5,11,21,15,7,13,23,14,3,9,19,24,16,25,26/E:(26,27)/CRV:24.5/rA:27nCCNCCCNCNCCCNNCOCCNCCCNN+OO-C/rB:s1;s2;s3;d4;s5;s3d6;s5;s8;s9;d10;s11;s9d12;s11;s14;d15;s15;s17;s18;s19;d20;s21;s19d22;s21;d24;s24;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H20N8O3 |
All Atoms: | 47 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.45733 |
Area: | 615.118 |
Solvation: | -9.92063 |
Coulombic: | -42.5035 |
Bond Count [?]
All: | 29 |
Single: | 21 |
Double: | 8 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 372.382 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 1.35 |
LogP (Chemaxon): | 0.22 |
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 |
---|