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Chemical ID: 5256552
Chemical ID:
5256552
Name [?]:
methyl 1-benzyl-4-formyl-pyrazole-3-carboxylate
SMILES [?]:
COC(=O)c1c(cn(n1)Cc2ccccc2)C=O
InChi [?]:
InChI=1/C13H12N2O3/c1-18-13(17)12-11(9-16)8-15(14-12)7-10-5-3-2-4-6-10/h2-6,8-9H,7H2,1H3
InChi Info:
AuxInfo=1/0/N:1,14,13,15,12,16,10,7,17,11,6,5,3,9,8,18,4,2/E:(3,4)(5,6)/rA:18nCOCOCCCNNCCCCCCCCO/rB:s1;s2;d3;s3;s5;d6;s7;d5s8;s8;s10;s11;d12;s13;d14;d11s15;s6;d17;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H12N2O3 |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.53731 |
Area: | 443.515 |
Solvation: | -3.55055 |
Coulombic: | -32.4422 |
Bond Count [?]
All: | 19 |
Single: | 12 |
Double: | 7 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 244.246 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 1.78 |
LogP (Chemaxon): | 1.72 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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