Chemical ID: 5807625

CCCC1=NN(C(=O)C1=CNc2ccc(cc2)CC)c3ccc(cc3)F
Chemical ID:
5807625
Name [?]:
4-[(4-ethylphenyl)aminomethylene]-2-(4-fluorophenyl)-5-propyl-pyrazol-3-one
SMILES [?]:
CCCC1=NN(C(=O)C1=CNc2ccc(cc2)CC)c3ccc(cc3)F
InChi [?]:
InChI=1/C21H22FN3O/c1-3-5-20-19(14-23-17-10-6-15(4-2)7-11-17)21(26)25(24-20)18-12-8-16(22)9-13-18/h6-14,23H,3-5H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,19,2,18,3,14,16,22,24,13,17,21,25,10,15,23,12,20,9,4,7,26,11,5,6,8/E:(6,7)(8,9)(10,11)(12,13)/rA:26nCCCCNNCOCCNCCCCCCCCCCCCCCF/rB:s1;s2;s3;d4;s5;s6;d7;s4s7;w9;s10;s11;s12;d13;s14;d15;d12s16;s15;s18;s6;s20;d21;s22;d23;d20s24;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H22FN3O
All Atoms:26
Heavy Atoms:26
Chiral Atoms:0
ZAP Information [?]
Total:12.0095
Area:588.869
Solvation:-2.71219
Coulombic:-32.8049
Bond Count [?]
All:28
Single:19
Double:9
Rotors:6
Chiral:1
Rigid Segments:5
Chemical Properties
Molecular Weight:351.417
H-Bond Donors:1
H-Bond Acceptors:4
XLogP:5.23
LogP (Chemaxon):5.64

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