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Chemical ID: 4691147
Chemical ID:
4691147
Name [?]:
5-methyl-2,4-diphenyl-1H-pyrazol-3-one
SMILES [?]:
Cc1c(c(=O)n([nH]1)c2ccccc2)c3ccccc3
InChi [?]:
InChI=1/C16H14N2O/c1-12-15(13-8-4-2-5-9-13)16(19)18(17-12)14-10-6-3-7-11-14/h2-11,17H,1H3
InChi Info:
AuxInfo=1/0/N:1,17,11,16,18,10,12,15,19,9,13,2,14,8,3,4,7,6,5/E:(4,5)(6,7)(8,9)(10,11)/rA:19nCCCCONNCCCCCCCCCCCC/rB:s1;d2;s3;d4;s4;s2s6;s6;s8;d9;s10;d11;d8s12;s3;s14;d15;s16;d17;d14s18;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H14N2O |
All Atoms: | 19 |
Heavy Atoms: | 19 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.07284 |
Area: | 439.542 |
Solvation: | -1.91572 |
Coulombic: | -25.4332 |
Bond Count [?]
All: | 21 |
Single: | 13 |
Double: | 8 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 250.295 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 3.54 |
LogP (Chemaxon): | 3.04 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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