Chemical ID: 4123817

CC(C)(C)c1cc([nH]n1)C(=O)O
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

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Descriptor Annotations

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