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Chemical ID: 5985433
Chemical ID:
5985433
Name [?]:
N-(benzo[1,3]dioxol-5-ylmethyl)-5-(3-methoxyphenyl)-2-methyl-pyrazole-3-carboxamide
SMILES [?]:
Cn1c(cc(n1)c2cccc(c2)OC)C(=O)NCc3ccc4c(c3)OCO4
InChi [?]:
InChI=1/C20H19N3O4/c1-23-17(10-16(22-23)14-4-3-5-15(9-14)25-2)20(24)21-11-13-6-7-18-19(8-13)27-12-26-18/h3-10H,11-12H2,1-2H3,(H,21,24)
InChi Info:
AuxInfo=1/1/N:1,14,9,8,10,20,21,24,12,4,18,26,19,7,11,5,3,22,23,15,17,6,2,16,13,27,25/rA:27nCNCCCNCCCCCCOCCONCCCCCCCOCO/rB:s1;s2;d3;s4;s2d5;s5;s7;d8;s9;d10;d7s11;s11;s13;s3;d15;s15;s17;s18;s19;d20;s21;d22;d19s23;s23;s25;s22s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H19N3O4 |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.01731 |
Area: | 590.535 |
Solvation: | -5.74605 |
Coulombic: | -50.6656 |
Bond Count [?]
All: | 30 |
Single: | 21 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 365.383 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 3.25 |
LogP (Chemaxon): | 2.27 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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