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Chemical ID: 4451720
Chemical ID:
4451720
Name [?]:
2-(4-nitrophenyl)-5-(trifluoromethyl)-1H-pyrazol-3-one
SMILES [?]:
c1cc(ccc1n2c(=O)cc([nH]2)C(F)(F)F)[N+](=O)[O-]
InChi [?]:
InChI=1/C10H6F3N3O3/c11-10(12,13)8-5-9(17)15(14-8)6-1-3-7(4-2-6)16(18)19/h1-5,14H
InChi Info:
AuxInfo=1/0/N:1,5,2,4,10,6,3,11,8,13,14,15,16,12,7,17,9,18,19/E:(1,2)(3,4)(11,12,13)(18,19)/CRV:16.5/rA:19nCCCCCCNCOCCNCFFFN+OO-/rB:s1;d2;s3;d4;d1s5;s6;s7;d8;s8;d10;s7s11;s11;s13;s13;s13;s3;d17;s17;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C10H6F3N3O3 |
All Atoms: | 19 |
Heavy Atoms: | 19 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 1.97182 |
Area: | 412.316 |
Solvation: | -8.33607 |
Coulombic: | -51.4202 |
Bond Count [?]
All: | 20 |
Single: | 14 |
Double: | 6 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 273.168 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 2.15 |
LogP (Chemaxon): | 1.94 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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