Chemical ID: 5981679

CN(C)CCN(Cc1ccccc1)C(=O)c2cc(nn2c3ccc(cc3)Cl)c4ccccc4F
Chemical ID:
5981679
Name [?]:
N-benzyl-2-(4-chlorophenyl)-N-(2-dimethylaminoethyl)-5-(2-fluorophenyl)-pyrazole-3-carboxamide
SMILES [?]:
CN(C)CCN(Cc1ccccc1)C(=O)c2cc(nn2c3ccc(cc3)Cl)c4ccccc4F
InChi [?]:
InChI=1/C27H26ClFN4O/c1-31(2)16-17-32(19-20-8-4-3-5-9-20)27(34)26-18-25(23-10-6-7-11-24(23)29)30-33(26)22-14-12-21(28)13-15-22/h3-15,18H,16-17,19H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,3,11,10,12,30,31,9,13,29,32,23,25,22,26,4,5,17,7,8,24,21,28,33,18,16,14,27,34,19,2,6,20,15/E:(1,2)(4,5)(8,9)(12,13)(14,15)/rA:34nCNCCCNCCCCCCCCOCCCNNCCCCCCClCCCCCCF/rB:s1;s2;s2;s4;s5;s6;s7;s8;d9;s10;d11;d8s12;s6;d14;s14;d16;s17;d18;s16s19;s20;s21;d22;s23;d24;d21s25;s24;s18;s28;d29;s30;d31;d28s32;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C27H26ClFN4O
All Atoms:34
Heavy Atoms:34
Chiral Atoms:0
ZAP Information [?]
Total:12.3569
Area:675.038
Solvation:-4.51907
Coulombic:-34.4026
Bond Count [?]
All:37
Single:25
Double:12
Rotors:9
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:476.973
H-Bond Donors:0
H-Bond Acceptors:3
XLogP:5.93
LogP (Chemaxon):5.41

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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