ChemDB: Chemical Search
Download
Chemical ID: 4123817
Chemical ID:
4123817
Name [?]:
5-tert-butyl-2H-pyrazole-3-carboxylic acid
SMILES [?]:
CC(C)(C)c1cc([nH]n1)C(=O)O
InChi [?]:
InChI=1/C8H12N2O2/c1-8(2,3)6-4-5(7(11)12)9-10-6/h4H,1-3H3,(H,9,10)(H,11,12)
InChi Info:
AuxInfo=1/1/N:1,3,4,6,7,5,10,2,8,9,11,12/E:(1,2,3)(11,12)/rA:12nCCCCCCCNNCOO/rB:s1;s2;s2;s2;s5;d6;s7;d5s8;s7;d10;s10;/rC:;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C8H12N2O2 |
All Atoms: | 12 |
Heavy Atoms: | 12 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.46378 |
Area: | 336.159 |
Solvation: | -1.94018 |
Coulombic: | -37.5719 |
Bond Count [?]
All: | 12 |
Single: | 9 |
Double: | 3 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 168.193 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 1.31 |
LogP (Chemaxon): | 1.54 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical | Mix Source | External ID | Descriptor | Value |
---|
Experimental Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|
Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|