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Chemical ID: 4700931
Chemical ID:
4700931
Name [?]:
5-chloro-1-methyl-3-phenyl-pyrazole-4-carbaldehyde
SMILES [?]:
Cn1c(c(c(n1)c2ccccc2)C=O)Cl
InChi [?]:
InChI=1/C11H9ClN2O/c1-14-11(12)9(7-15)10(13-14)8-5-3-2-4-6-8/h2-7H,1H3
InChi Info:
AuxInfo=1/0/N:1,10,9,11,8,12,13,7,4,5,3,15,6,2,14/E:(3,4)(5,6)/rA:15nCNCCCNCCCCCCCOCl/rB:s1;s2;d3;s4;s2d5;s5;s7;d8;s9;d10;d7s11;s4;d13;s3;/rC:;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C11H9ClN2O |
All Atoms: | 15 |
Heavy Atoms: | 15 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.86284 |
Area: | 384.418 |
Solvation: | -2.74762 |
Coulombic: | -13.307 |
Bond Count [?]
All: | 16 |
Single: | 10 |
Double: | 6 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 220.655 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 2.7 |
LogP (Chemaxon): | 2.21 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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