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Chemical ID: 5886076
Chemical ID:
5886076
Name [?]:
N-[[2-(4-fluorophenyl)-5-phenyl-pyrazol-3-yl]carbamoylmethyl]-N-isopentyl-3-methoxy-benzamide
SMILES [?]:
CC(C)CCN(CC(=O)Nc1cc(nn1c2ccc(cc2)F)c3ccccc3)C(=O)c4cccc(c4)OC
InChi [?]:
InChI=1/C30H31FN4O3/c1-21(2)16-17-34(30(37)23-10-7-11-26(18-23)38-3)20-29(36)32-28-19-27(22-8-5-4-6-9-22)33-35(28)25-14-12-24(31)13-15-25/h4-15,18-19,21H,16-17,20H2,1-3H3,(H,32,36)
InChi Info:
AuxInfo=1/1/N:1,3,38,26,25,27,33,24,28,32,34,18,20,17,21,4,5,36,12,7,2,23,31,19,16,35,13,11,8,29,22,10,14,6,15,9,30,37/E:(1,2)(5,6)(8,9)(12,13)(14,15)/rA:38nCCCCCNCCONCCCNNCCCCCCFCCCCCCCOCCCCCCOC/rB:s1;s2;s2;s4;s5;s6;s7;d8;s8;s10;d11;s12;d13;s11s14;s15;s16;d17;s18;d19;d16s20;s19;s13;s23;d24;s25;d26;d23s27;s6;d29;s29;s31;d32;s33;d34;d31s35;s35;s37;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C30H31FN4O3 |
All Atoms: | 38 |
Heavy Atoms: | 38 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.3414 |
Area: | 782.806 |
Solvation: | -6.22876 |
Coulombic: | -56.0859 |
Bond Count [?]
All: | 41 |
Single: | 28 |
Double: | 13 |
Rotors: | 12 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 514.591 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 6.73 |
LogP (Chemaxon): | 5.68 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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