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Chemical ID: 4787617
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
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Experimental Annotations
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Descriptor Annotations
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