Chemical ID: 6465507

CCC(=O)N1C(CC(=N1)c2ccc(cc2Cl)Cl)c3ccc(cc3)OC
Chemical ID:
6465507
Name [?]:
1-[3-(2,4-dichlorophenyl)-5-(4-methoxyphenyl)-4,5-dihydropyrazol-1-yl]propan-1-one
SMILES [?]:
CCC(=O)N1C(CC(=N1)c2ccc(cc2Cl)Cl)c3ccc(cc3)OC
InChi [?]:
InChI=1/C19H18Cl2N2O2/c1-3-19(24)23-18(12-4-7-14(25-2)8-5-12)11-17(22-23)15-9-6-13(20)10-16(15)21/h4-10,18H,3,11H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,25,2,19,23,12,20,22,11,14,7,18,13,21,10,15,8,6,3,17,16,9,5,4,24/E:(4,5)(7,8)/rA:25cCCCONCCCNCCCCCCClClCCCCCCOC/rB:s1;s2;d3;s3;s5;s6;s7;s5d8;s8;s10;d11;s12;d13;d10s14;s15;s13;s6;s18;d19;s20;d21;d18s22;s21;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C19H18Cl2N2O2
All Atoms:25
Heavy Atoms:25
Chiral Atoms:1
ZAP Information [?]
Total:10.4002
Area:571.44
Solvation:-3.88582
Coulombic:-23.4428
Bond Count [?]
All:27
Single:19
Double:8
Rotors:5
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:377.264
H-Bond Donors:0
H-Bond Acceptors:4
XLogP:5.16
LogP (Chemaxon):4.54

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