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Chemical ID: 5800567
Chemical ID:
5800567
Name [?]:
1-[(2,4-dichlorophenyl)methyl]-3-phenyl-pyrazole-4-carbaldehyde
SMILES [?]:
c1ccc(cc1)c2c(cn(n2)Cc3ccc(cc3Cl)Cl)C=O
InChi [?]:
InChI=1/C17H12Cl2N2O/c18-15-7-6-13(16(19)8-15)9-21-10-14(11-22)17(20-21)12-4-2-1-3-5-12/h1-8,10-11H,9H2
InChi Info:
AuxInfo=1/0/N:1,2,6,3,5,14,15,17,12,9,21,4,13,8,16,18,7,20,19,11,10,22/E:(2,3)(4,5)/rA:22nCCCCCCCCCNNCCCCCCCClClCO/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s9;d7s10;s10;s12;s13;d14;s15;d16;d13s17;s18;s16;s8;d21;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H12Cl2N2O |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.93675 |
Area: | 521.535 |
Solvation: | -3.10162 |
Coulombic: | -14.2685 |
Bond Count [?]
All: | 24 |
Single: | 15 |
Double: | 9 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 331.195 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 5.02 |
LogP (Chemaxon): | 4.89 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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