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Chemical ID: 7007084
Chemical ID:
7007084
Name [?]:
3-methyl-5-oxo-1-phenyl-4H-pyrazole-4-carbaldehyde
SMILES [?]:
CC1=NN(C(=O)C1C=O)c2ccccc2
InChi [?]:
InChI=1/C11H10N2O2/c1-8-10(7-14)11(15)13(12-8)9-5-3-2-4-6-9/h2-7,10H,1H3
InChi Info:
AuxInfo=1/0/N:1,13,12,14,11,15,8,2,10,7,5,3,4,9,6/E:(3,4)(5,6)/rA:15cCCNNCOCCOCCCCCC/rB:s1;d2;s3;s4;d5;s2s5;s7;d8;s4;s10;d11;s12;d13;d10s14;/rC:;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C11H10N2O2 |
All Atoms: | 25 |
Heavy Atoms: | 15 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 6.31005 |
Area: | 373.517 |
Solvation: | -3.02789 |
Coulombic: | -21.0944 |
Bond Count [?]
All: | 16 |
Single: | 10 |
Double: | 6 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 202.209 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 1.24 |
LogP (Chemaxon): | 1.51 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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