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Chemical ID: 7196005
Chemical ID:
7196005
Name [?]:
4-(4-ethylphenyl)-1H-pyrazole-3-carbaldehyde
SMILES [?]:
CCc1ccc(cc1)c2c[nH]nc2C=O
InChi [?]:
InChI=1/C12H12N2O/c1-2-9-3-5-10(6-4-9)11-7-13-14-12(11)8-15/h3-8H,2H2,1H3,(H,13,14)
InChi Info:
AuxInfo=1/1/N:1,2,4,8,5,7,10,14,3,6,9,13,11,12,15/E:(3,4)(5,6)/rA:15nCCCCCCCCCCNNCCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;s10;s11;s9d12;s13;d14;/rC:;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H12N2O |
All Atoms: | 27 |
Heavy Atoms: | 15 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.49646 |
Area: | 387.486 |
Solvation: | -3.19069 |
Coulombic: | -17.2997 |
Bond Count [?]
All: | 16 |
Single: | 10 |
Double: | 6 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 200.237 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 3.16 |
LogP (Chemaxon): | 3.36 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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