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Chemical ID: 3991185
Chemical ID:
3991185
Name [?]:
5-methyl-2-[3-(trifluoromethyl)phenyl]-4H-pyrazol-3-one
SMILES [?]:
CC1=NN(C(=O)C1)c2cccc(c2)C(F)(F)F
InChi [?]:
InChI=1/C11H9F3N2O/c1-7-5-10(17)16(15-7)9-4-2-3-8(6-9)11(12,13)14/h2-4,6H,5H2,1H3
InChi Info:
AuxInfo=1/0/N:1,10,11,9,7,13,2,12,8,5,14,15,16,17,3,4,6/E:(12,13,14)/rA:17nCCNNCOCCCCCCCCFFF/rB:s1;d2;s3;s4;d5;s2s5;s4;s8;d9;s10;d11;d8s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C11H9F3N2O |
All Atoms: | 17 |
Heavy Atoms: | 17 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.99348 |
Area: | 383.116 |
Solvation: | -2.58441 |
Coulombic: | -32.6753 |
Bond Count [?]
All: | 18 |
Single: | 13 |
Double: | 5 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 242.197 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 2.41 |
LogP (Chemaxon): | 3.01 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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