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Chemical ID: 4135548
Chemical ID:
4135548
Name [?]:
1-(2-fluorophenyl)-3-(4-methoxyphenyl)-pyrazole-4-carbaldehyde
SMILES [?]:
COc1ccc(cc1)c2c(cn(n2)c3ccccc3F)C=O
InChi [?]:
InChI=1/C17H13FN2O2/c1-22-14-8-6-12(7-9-14)17-13(11-21)10-20(19-17)16-5-3-2-4-15(16)18/h2-11H,1H3
InChi Info:
AuxInfo=1/0/N:1,17,16,18,15,5,7,4,8,11,21,6,10,3,19,14,9,20,13,12,22,2/E:(6,7)(8,9)/rA:22nCOCCCCCCCCCNNCCCCCCFCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s11;d9s12;s12;s14;d15;s16;d17;d14s18;s19;s10;d21;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H13FN2O2 |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.67462 |
Area: | 485.43 |
Solvation: | -5.46113 |
Coulombic: | -23.1699 |
Bond Count [?]
All: | 24 |
Single: | 15 |
Double: | 9 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 296.296 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 3.71 |
LogP (Chemaxon): | 3.65 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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