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Chemical ID: 5570751
Chemical ID:
5570751
Name [?]:
5-(4-aminophenyl)-2-phenyl-4H-pyrazol-3-one
SMILES [?]:
c1ccc(cc1)N2C(=O)CC(=N2)c3ccc(cc3)N
InChi [?]:
InChI=1/C15H13N3O/c16-12-8-6-11(7-9-12)14-10-15(19)18(17-14)13-4-2-1-3-5-13/h1-9H,10,16H2
InChi Info:
AuxInfo=1/0/N:1,2,6,3,5,14,18,15,17,10,13,16,4,11,8,19,12,7,9/E:(2,3)(4,5)(6,7)(8,9)/rA:19nCCCCCCNCOCCNCCCCCCN/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s8;s10;s7d11;s11;s13;d14;s15;d16;d13s17;s16;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H13N3O |
All Atoms: | 19 |
Heavy Atoms: | 19 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.69223 |
Area: | 443.625 |
Solvation: | -2.39838 |
Coulombic: | -32.3541 |
Bond Count [?]
All: | 21 |
Single: | 13 |
Double: | 8 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 251.283 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 2.34 |
LogP (Chemaxon): | 2.32 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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