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Chemical ID: 5991652
Chemical ID:
5991652
Name [?]:
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-fluorophenyl)-N-methyl-5-(5-methyl-2-furyl)-pyrazole-3-carboxamide
SMILES [?]:
Cc1ccc(o1)c2cc(n(n2)c3ccc(cc3)F)C(=O)N(C)CCc4ccc(c(c4)OC)OC
InChi [?]:
InChI=1/C26H26FN3O4/c1-17-5-11-23(34-17)21-16-22(30(28-21)20-9-7-19(27)8-10-20)26(31)29(2)14-13-18-6-12-24(32-3)25(15-18)33-4/h5-12,15-16H,13-14H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,22,34,32,3,26,14,16,13,17,4,27,24,23,30,8,2,25,15,12,7,9,5,28,29,19,18,11,21,10,20,33,31,6/E:(7,8)(9,10)/rA:34nCCCCCOCCCNNCCCCCCFCONCCCCCCCCCOCOC/rB:s1;d2;s3;d4;s2s5;s5;s7;d8;s9;d7s10;s10;s12;d13;s14;d15;d12s16;s15;s9;d19;s19;s21;s21;s23;s24;s25;d26;s27;d28;d25s29;s29;s31;s28;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H26FN3O4 |
All Atoms: | 34 |
Heavy Atoms: | 34 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.2298 |
Area: | 711.387 |
Solvation: | -7.55484 |
Coulombic: | -48.5476 |
Bond Count [?]
All: | 37 |
Single: | 26 |
Double: | 11 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 463.501 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 4.11 |
LogP (Chemaxon): | 3.62 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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