Chemical ID: 4318829

CCC1=NN(C(C1)(C(F)(F)F)O)C(=O)c2ccccc2OC
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

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Descriptor Annotations

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