Chemical ID: 4135548

COc1ccc(cc1)c2c(cn(n2)c3ccccc3F)C=O
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

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Descriptor Annotations

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