Chemical ID: 7116931

CC(C)(C)c1ccc(cc1)OCn2ccc(n2)C(=O)[O-]
Chemical ID:
7116931
Name [?]:
1-[(4-tert-butylphenoxy)methyl]pyrazole-3-carboxylate
SMILES [?]:
CC(C)(C)c1ccc(cc1)OCn2ccc(n2)C(=O)[O-]
InChi [?]:
InChI=1/C15H18N2O3/c1-15(2,3)11-4-6-12(7-5-11)20-10-17-9-8-13(16-17)14(18)19/h4-9H,10H2,1-3H3,(H,18,19)/p-1
InChi Info:
AuxInfo=1/1/N:1,3,4,6,10,7,9,15,14,12,5,8,16,18,2,17,13,19,20,11/E:(1,2,3)(4,5)(6,7)(18,19)/rA:20nCCCCCCCCCCOCNCCCNCOO-/rB:s1;s2;s2;s2;s5;d6;s7;d8;d5s9;s8;s11;s12;s13;d14;s15;s13d16;s16;d18;s18;/rC:;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C15H17N2O3-
All Atoms:37
Heavy Atoms:20
Chiral Atoms:0
ZAP Information [?]
Total:-33.2797
Area:481.821
Solvation:-45.3252
Coulombic:-15.1161
Bond Count [?]
All:21
Single:15
Double:6
Rotors:5
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:273.307
H-Bond Donors:0
H-Bond Acceptors:3
XLogP:3.33
LogP (Chemaxon):3.85

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Descriptor Annotations

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