Chemical ID: 5981497

CN(CCc1ccc(c(c1)OC)OC)C(=O)c2cc(nn2c3cccc(c3)Cl)c4ccccc4
Chemical ID:
5981497
Name [?]:
2-(3-chlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-5-phenyl-pyrazole-3-carboxamide
SMILES [?]:
CN(CCc1ccc(c(c1)OC)OC)C(=O)c2cc(nn2c3cccc(c3)Cl)c4ccccc4
InChi [?]:
InChI=1/C27H26ClN3O3/c1-30(15-14-19-12-13-25(33-2)26(16-19)34-3)27(32)24-18-23(20-8-5-4-6-9-20)29-31(24)22-11-7-10-21(28)17-22/h4-13,16-18H,14-15H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,14,12,32,31,33,24,30,34,25,23,6,7,4,3,10,27,18,5,29,26,22,19,17,8,9,15,28,20,2,21,16,13,11/E:(5,6)(8,9)/rA:34nCNCCCCCCCCOCOCCOCCCNNCCCCCCClCCCCCC/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s9;s11;s8;s13;s2;d15;s15;d17;s18;d19;s17s20;s21;s22;d23;s24;d25;d22s26;s26;s19;s29;d30;s31;d32;d29s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C27H26ClN3O3
All Atoms:34
Heavy Atoms:34
Chiral Atoms:0
ZAP Information [?]
Total:11.898
Area:731.196
Solvation:-6.38191
Coulombic:-39.7012
Bond Count [?]
All:37
Single:25
Double:12
Rotors:9
Chiral:0
Rigid Segments:9
Chemical Properties
Molecular Weight:475.966
H-Bond Donors:0
H-Bond Acceptors:4
XLogP:5.63
LogP (Chemaxon):5.03

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Experimental Annotations

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Descriptor Annotations

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