Chemical ID: 6700927

Cc1c(c(n(n1)c2ccccc2)CC(=O)C)C(=O)[O-]
Chemical ID:
6700927
Name [?]:
5-acetonyl-3-methyl-1-phenyl-pyrazole-4-carboxylate
SMILES [?]:
Cc1c(c(n(n1)c2ccccc2)CC(=O)C)C(=O)[O-]
InChi [?]:
InChI=1/C14H14N2O3/c1-9(17)8-12-13(14(18)19)10(2)15-16(12)11-6-4-3-5-7-11/h3-7H,8H2,1-2H3,(H,18,19)/p-1
InChi Info:
AuxInfo=1/1/N:16,1,10,9,11,8,12,13,14,2,7,4,3,17,6,5,15,18,19/E:(4,5)(6,7)(18,19)/rA:19nCCCCNNCCCCCCCCOCCOO-/rB:s1;s2;d3;s4;d2s5;s5;s7;d8;s9;d10;d7s11;s4;s13;d14;s14;s3;d17;s17;/rC:;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C14H13N2O3-
All Atoms:19
Heavy Atoms:19
Chiral Atoms:0
ZAP Information [?]
Total:-31.5358
Area:426.106
Solvation:-42.1885
Coulombic:-13.522
Bond Count [?]
All:20
Single:13
Double:7
Rotors:4
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:257.265
H-Bond Donors:0
H-Bond Acceptors:3
XLogP:1.06
LogP (Chemaxon):1.48

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