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Chemical ID: 5880414
Chemical ID:
5880414
Name [?]:
3,4-dichloro-N-[(2,5-diphenylpyrazol-3-yl)carbamoylmethyl]-N-propyl-benzamide
SMILES [?]:
CCCN(CC(=O)Nc1cc(nn1c2ccccc2)c3ccccc3)C(=O)c4ccc(c(c4)Cl)Cl
InChi [?]:
InChI=1/C27H24Cl2N4O2/c1-2-15-32(27(35)20-13-14-22(28)23(29)16-20)18-26(34)30-25-17-24(19-9-5-3-6-10-19)31-33(25)21-11-7-4-8-12-21/h3-14,16-17H,2,15,18H2,1H3,(H,30,34)
InChi Info:
AuxInfo=1/1/N:1,2,23,17,22,24,16,18,21,25,15,19,29,30,3,33,10,5,20,28,14,31,32,11,9,6,26,35,34,8,12,4,13,7,27/E:(5,6)(7,8)(9,10)(11,12)/rA:35nCCCNCCONCCCNNCCCCCCCCCCCCCOCCCCCCClCl/rB:s1;s2;s3;s4;s5;d6;s6;s8;d9;s10;d11;s9s12;s13;s14;d15;s16;d17;d14s18;s11;s20;d21;s22;d23;d20s24;s4;d26;s26;s28;d29;s30;d31;d28s32;s32;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H24Cl2N4O2 |
All Atoms: | 35 |
Heavy Atoms: | 35 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 14.6578 |
Area: | 752.056 |
Solvation: | -4.14358 |
Coulombic: | -46.5717 |
Bond Count [?]
All: | 38 |
Single: | 25 |
Double: | 13 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 507.411 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 6.82 |
LogP (Chemaxon): | 6.1 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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