Chemical ID: 4787617

Cc1cc(nn1C(C)(C)C)C(=O)O
Chemical ID:
4787617
Name [?]:
5-methyl-1-tert-butyl-pyrazole-3-carboxylic acid
SMILES [?]:
Cc1cc(nn1C(C)(C)C)C(=O)O
InChi [?]:
InChI=1/C9H14N2O2/c1-6-5-7(8(12)13)10-11(6)9(2,3)4/h5H,1-4H3,(H,12,13)
InChi Info:
AuxInfo=1/1/N:1,8,9,10,3,2,4,11,7,5,6,12,13/E:(2,3,4)(12,13)/rA:13nCCCCNNCCCCCOO/rB:s1;d2;s3;d4;s2s5;s6;s7;s7;s7;s4;d11;s11;/rC:;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C9H14N2O2
All Atoms:13
Heavy Atoms:13
Chiral Atoms:0
ZAP Information [?]
Total:6.6998
Area:350.535
Solvation:-2.06357
Coulombic:-32.224
Bond Count [?]
All:13
Single:10
Double:3
Rotors:2
Chiral:0
Rigid Segments:3
Chemical Properties
Molecular Weight:182.22
H-Bond Donors:1
H-Bond Acceptors:2
XLogP:1.67
LogP (Chemaxon):1.08

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue