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Chemical ID: 4348948
Chemical ID:
4348948
Name [?]:
3-(4-ethylphenyl)-1H-pyrazole-4-carbaldehyde
SMILES [?]:
CCc1ccc(cc1)c2c(c[nH]n2)C=O
InChi [?]:
InChI=1/C12H12N2O/c1-2-9-3-5-10(6-4-9)12-11(8-15)7-13-14-12/h3-8H,2H2,1H3,(H,13,14)
InChi Info:
AuxInfo=1/1/N:1,2,4,8,5,7,11,14,3,6,10,9,12,13,15/E:(3,4)(5,6)/rA:15nCCCCCCCCCCCNNCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s11;d9s12;s10;d14;/rC:;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H12N2O |
All Atoms: | 15 |
Heavy Atoms: | 15 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.98844 |
Area: | 387.156 |
Solvation: | -2.69046 |
Coulombic: | -17.5373 |
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): | 3.0 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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