Chemical ID: 5567408

c1ccc(cc1)n2c(c(c(n2)c3ccc(cc3)[N+](=O)[O-])C=O)Cl
Chemical ID:
5567408
Name [?]:
5-chloro-3-(4-nitrophenyl)-1-phenyl-pyrazole-4-carbaldehyde
SMILES [?]:
c1ccc(cc1)n2c(c(c(n2)c3ccc(cc3)[N+](=O)[O-])C=O)Cl
InChi [?]:
InChI=1/C16H10ClN3O3/c17-16-14(10-21)15(11-6-8-13(9-7-11)20(22)23)18-19(16)12-4-2-1-3-5-12/h1-10H
InChi Info:
AuxInfo=1/0/N:1,2,6,3,5,13,17,14,16,21,12,4,15,9,10,8,23,11,7,18,22,19,20/E:(2,3)(4,5)(6,7)(8,9)(22,23)/CRV:20.5/rA:23nCCCCCCNCCCNCCCCCCN+OO-COCl/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s9;s7d10;s10;s12;d13;s14;d15;d12s16;s15;d18;s18;s9;d21;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C16H10ClN3O3
All Atoms:23
Heavy Atoms:23
Chiral Atoms:0
ZAP Information [?]
Total:3.86853
Area:511.275
Solvation:-8.91334
Coulombic:-24.7315
Bond Count [?]
All:25
Single:15
Double:10
Rotors:4
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:327.722
H-Bond Donors:0
H-Bond Acceptors:4
XLogP:4.04
LogP (Chemaxon):3.85

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Descriptor Annotations

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