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Chemical ID: 4632023
Chemical ID:
4632023
Name [?]:
1-[3,5-bis(4-methoxyphenyl)-4,5-dihydropyrazol-1-yl]ethanone
SMILES [?]:
CC(=O)N1C(CC(=N1)c2ccc(cc2)OC)c3ccc(cc3)OC
InChi [?]:
InChI=1/C19H20N2O3/c1-13(22)21-19(15-6-10-17(24-3)11-7-15)12-18(20-21)14-4-8-16(23-2)9-5-14/h4-11,19H,12H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,16,24,10,14,18,22,11,13,19,21,6,2,9,17,12,20,7,5,8,4,3,15,23/E:(4,5)(6,7)(8,9)(10,11)/rA:24cCCONCCCNCCCCCCOCCCCCCCOC/rB:s1;d2;s2;s4;s5;s6;s4d7;s7;s9;d10;s11;d12;d9s13;s12;s15;s5;s17;d18;s19;d20;d17s21;s20;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H20N2O3 |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 8.34631 |
Area: | 539.792 |
Solvation: | -5.14848 |
Coulombic: | -29.2576 |
Bond Count [?]
All: | 26 |
Single: | 18 |
Double: | 8 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 324.374 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 3.58 |
LogP (Chemaxon): | 2.63 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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