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Chemical ID: 4318829
Chemical ID:
4318829
Name [?]:
[3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(2-methoxyphenyl)-methanone
SMILES [?]:
CCC1=NN(C(C1)(C(F)(F)F)O)C(=O)c2ccccc2OC
InChi [?]:
InChI=1/C14H15F3N2O3/c1-3-9-8-13(21,14(15,16)17)19(18-9)12(20)10-6-4-5-7-11(10)22-2/h4-7,21H,3,8H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,22,2,17,18,16,19,7,3,15,20,13,6,8,9,10,11,4,5,14,12,21/E:(15,16,17)/rA:22cCCCNNCCCFFFOCOCCCCCCOC/rB:s1;s2;d3;s4;s5;s3s6;s6;s8;s8;s8;s6;s5;d13;s13;s15;d16;s17;d18;d15s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H15F3N2O3 |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 6.97316 |
Area: | 451.451 |
Solvation: | -4.31312 |
Coulombic: | -60.1646 |
Bond Count [?]
All: | 23 |
Single: | 18 |
Double: | 5 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 316.276 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 3.46 |
LogP (Chemaxon): | 3.86 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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