Chemical ID: 3987518

CC(Cc1c(c(n(n1)c2cccc(c2)Cl)c3ccccc3)C(=O)O)CC(C)(C)C
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.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue