Chemical ID: 5256552

COC(=O)c1c(cn(n1)Cc2ccccc2)C=O
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

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Descriptor Annotations

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