ChemDB: Chemical Search
Download
Chemical ID: 3986914
Chemical ID:
3986914
Name [?]:
1-(4-chlorophenyl)-5-methyl-3-(4-nitrophenyl)-pyrazole-4-carboxylic acid
SMILES [?]:
Cc1c(c(nn1c2ccc(cc2)Cl)c3ccc(cc3)N(=O)=O)C(=O)O
InChi [?]:
InChI=1/C17H12ClN3O4/c1-10-15(17(22)23)16(11-2-6-14(7-3-11)21(24)25)19-20(10)13-8-4-12(18)5-9-13/h2-9H,1H3,(H,22,23)
InChi Info:
AuxInfo=1/1/N:1,15,19,9,11,16,18,8,12,2,14,10,7,17,3,4,23,13,5,6,20,24,25,21,22/E:(2,3)(4,5)(6,7)(8,9)(22,23)(24,25)/CRV:21.5/rA:25nCCCCNNCCCCCCClCCCCCCNOOCOO/rB:s1;d2;s3;d4;s2s5;s6;s7;d8;s9;d10;d7s11;s10;s4;s14;d15;s16;d17;d14s18;s17;d20;d20;s3;d23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H12ClN3O4 |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.94802 |
Area: | 556.878 |
Solvation: | -7.97394 |
Coulombic: | -44.6956 |
Bond Count [?]
All: | 27 |
Single: | 16 |
Double: | 11 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 357.748 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 4.3 |
LogP (Chemaxon): | 3.99 |
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 |
---|