ChemDB: Chemical Search
Download
Chemical ID: 3987518
Chemical ID:
3987518
Name [?]:
1-(3-chlorophenyl)-5-phenyl-3-(2,4,4-trimethylpentyl)pyrazole-4-carboxylic acid
SMILES [?]:
CC(Cc1c(c(n(n1)c2cccc(c2)Cl)c3ccccc3)C(=O)O)CC(C)(C)C
InChi [?]:
InChI=1/C24H27ClN2O2/c1-16(15-24(2,3)4)13-20-21(23(28)29)22(17-9-6-5-7-10-17)27(26-20)19-12-8-11-18(25)14-19/h5-12,14,16H,13,15H2,1-4H3,(H,28,29)
InChi Info:
AuxInfo=1/1/N:1,27,28,29,19,18,20,11,17,21,12,10,3,14,25,2,16,13,9,4,5,6,22,26,15,8,7,23,24/E:(2,3,4)(6,7)(9,10)(28,29)/rA:29cCCCCCCNNCCCCCCClCCCCCCCOOCCCCC/rB:s1;s2;s3;s4;d5;s6;d4s7;s7;s9;d10;s11;d12;d9s13;s13;s6;s16;d17;s18;d19;d16s20;s5;d22;s22;s2;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H27ClN2O2 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 13.4541 |
Area: | 624.53 |
Solvation: | -2.15917 |
Coulombic: | -36.6589 |
Bond Count [?]
All: | 31 |
Single: | 22 |
Double: | 9 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 410.936 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 8.0 |
LogP (Chemaxon): | 6.39 |
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 |
---|