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Chemical ID: 7162734
Chemical ID:
7162734
Name [?]:
ethyl 6-amino-5-cyano-4-(3,5-dimethyl-1-phenyl-pyrazol-4-yl)-2-methyl-4H-pyran-3-carboxylate
SMILES [?]:
CCOC(=O)C1=C(OC(=C(C1c2c(nn(c2C)c3ccccc3)C)C#N)N)C
InChi [?]:
InChI=1/C21H22N4O3/c1-5-27-21(26)18-14(4)28-20(23)16(11-22)19(18)17-12(2)24-25(13(17)3)15-9-7-6-8-10-15/h6-10,19H,5,23H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,24,17,28,2,21,20,22,19,23,25,13,16,7,18,10,12,6,11,9,4,26,27,14,15,5,3,8/E:(7,8)(9,10)/rA:28cCCOCOCCOCCCCCNNCCCCCCCCCCNNC/rB:s1;s2;s3;d4;s4;d6;s7;s8;d9;s6s10;s11;s12;d13;s14;d12s15;s16;s15;s18;d19;s20;d21;d18s22;s13;s10;t25;s9;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H22N4O3 |
All Atoms: | 50 |
Heavy Atoms: | 28 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.5386 |
Area: | 573.288 |
Solvation: | -3.79362 |
Coulombic: | -48.9255 |
Bond Count [?]
All: | 30 |
Single: | 21 |
Double: | 8 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 378.425 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 2.89 |
LogP (Chemaxon): | 1.4 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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