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Chemical ID: 5807511
Chemical ID:
5807511
Name [?]:
4-[(4-chlorophenyl)aminomethylene]-2-(4-fluorophenyl)-5-propyl-pyrazol-3-one
SMILES [?]:
CCCC1=NN(C(=O)C1=CNc2ccc(cc2)Cl)c3ccc(cc3)F
InChi [?]:
InChI=1/C19H17ClFN3O/c1-2-3-18-17(12-22-15-8-4-13(20)5-9-15)19(25)24(23-18)16-10-6-14(21)7-11-16/h4-12,22H,2-3H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,3,14,16,21,23,13,17,20,24,10,15,22,12,19,9,4,7,18,25,11,5,6,8/E:(4,5)(6,7)(8,9)(10,11)/rA:25nCCCCNNCOCCNCCCCCCClCCCCCCF/rB:s1;s2;s3;d4;s5;s6;d7;s4s7;w9;s10;s11;s12;d13;s14;d15;d12s16;s15;s6;s19;d20;s21;d22;d19s23;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H17ClFN3O |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.6227 |
Area: | 576.848 |
Solvation: | -2.7985 |
Coulombic: | -32.6558 |
Bond Count [?]
All: | 27 |
Single: | 18 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 357.809 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 4.95 |
LogP (Chemaxon): | 5.3 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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