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Chemical ID: 5984895
Chemical ID:
5984895
Name [?]:
N-(2-cyanoethyl)-2-methyl-5-phenyl-N-(3-pyridylmethyl)pyrazole-3-carboxamide
SMILES [?]:
Cn1c(cc(n1)c2ccccc2)C(=O)N(CCC#N)Cc3cccnc3
InChi [?]:
InChI=1/C20H19N5O/c1-24-19(13-18(23-24)17-8-3-2-4-9-17)20(26)25(12-6-10-21)15-16-7-5-11-22-14-16/h2-5,7-9,11,13-14H,6,12,15H2,1H3
InChi Info:
AuxInfo=1/0/N:1,10,9,11,23,17,22,8,12,18,24,16,4,26,20,21,7,5,3,13,19,25,6,2,15,14/E:(3,4)(8,9)/rA:26nCNCCCNCCCCCCCONCCCNCCCCCNC/rB:s1;s2;d3;s4;s2d5;s5;s7;d8;s9;d10;d7s11;s3;d13;s13;s15;s16;s17;t18;s15;s20;s21;d22;s23;d24;d21s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H19N5O |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.5355 |
Area: | 543.371 |
Solvation: | -4.04878 |
Coulombic: | -29.6259 |
Bond Count [?]
All: | 28 |
Single: | 18 |
Double: | 9 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 345.398 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 2.12 |
LogP (Chemaxon): | 1.84 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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