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Chemical ID: 5991440
Chemical ID:
5991440
Name [?]:
2-(2,4-dimethylphenyl)-5-(5-methyl-2-furyl)-N-(1-phenylethyl)pyrazole-3-carboxamide
SMILES [?]:
Cc1ccc(c(c1)C)n2c(cc(n2)c3ccc(o3)C)C(=O)NC(C)c4ccccc4
InChi [?]:
InChI=1/C25H25N3O2/c1-16-10-12-22(17(2)14-16)28-23(15-21(27-28)24-13-11-18(3)30-24)25(29)26-19(4)20-8-6-5-7-9-20/h5-15,19H,1-4H3,(H,26,29)
InChi Info:
AuxInfo=1/1/N:1,8,19,24,28,27,29,26,30,3,16,4,15,7,11,2,6,17,23,25,12,5,10,14,20,22,13,9,21,18/E:(6,7)(8,9)/rA:30cCCCCCCCCNCCCNCCCCOCCONCCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s6;s5;s9;d10;s11;s9d12;s12;d14;s15;d16;s14s17;s17;s10;d20;s20;s22;s23;s23;s25;d26;s27;d28;d25s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H25N3O2 |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.9323 |
Area: | 649.369 |
Solvation: | -3.30194 |
Coulombic: | -37.3021 |
Bond Count [?]
All: | 33 |
Single: | 22 |
Double: | 11 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 399.485 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 5.27 |
LogP (Chemaxon): | 4.83 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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