ChemDB: Chemical Search
Download
Chemical ID: 6450639
Chemical ID:
6450639
Name [?]:
ethyl 1-(3-chlorophenyl)-4-(1-naphthylcarbonyl)pyrazole-3-carboxylate
SMILES [?]:
CCOC(=O)c1c(cn(n1)c2cccc(c2)Cl)C(=O)c3cccc4c3cccc4
InChi [?]:
InChI=1/C23H17ClN2O3/c1-2-29-23(28)21-20(14-26(25-21)17-10-6-9-16(24)13-17)22(27)19-12-5-8-15-7-3-4-11-18(15)19/h3-14H,2H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,28,27,22,13,29,23,14,12,26,21,16,8,24,15,11,25,20,7,6,18,4,17,10,9,19,5,3/rA:29nCCOCOCCCNNCCCCCCClCOCCCCCCCCCC/rB:s1;s2;s3;d4;s4;s6;d7;s8;d6s9;s9;s11;d12;s13;d14;d11s15;s15;s7;d18;s18;s20;d21;s22;d23;d20s24;s25;d26;s27;s24d28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H17ClN2O3 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.8078 |
Area: | 628.419 |
Solvation: | -3.90267 |
Coulombic: | -35.4739 |
Bond Count [?]
All: | 32 |
Single: | 20 |
Double: | 12 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 404.845 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 5.8 |
LogP (Chemaxon): | 5.03 |
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 |
---|