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Chemical ID: 7100419
Chemical ID:
7100419
Name [?]:
4-(2-methylaminoethyl)-2,5-diphenyl-1H-pyrazol-3-one
SMILES [?]:
CNCCc1c([nH]n(c1=O)c2ccccc2)c3ccccc3
InChi [?]:
InChI=1/C18H19N3O/c1-19-13-12-16-17(14-8-4-2-5-9-14)20-21(18(16)22)15-10-6-3-7-11-15/h2-11,19-20H,12-13H2,1H3
InChi Info:
AuxInfo=1/0/N:1,20,14,19,21,13,15,18,22,12,16,4,3,17,11,5,6,9,2,7,8,10/E:(4,5)(6,7)(8,9)(10,11)/rA:22nCNCCCCNNCOCCCCCCCCCCCC/rB:s1;s2;s3;s4;d5;s6;s7;s5s8;d9;s8;s11;d12;s13;d14;d11s15;s6;s17;d18;s19;d20;d17s21;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H19N3O |
All Atoms: | 41 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.3853 |
Area: | 506.949 |
Solvation: | -2.28844 |
Coulombic: | -34.0236 |
Bond Count [?]
All: | 24 |
Single: | 16 |
Double: | 8 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 293.363 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 2.99 |
LogP (Chemaxon): | 2.56 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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