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Chemical ID: 7196948
Chemical ID:
7196948
Name [?]:
1-(difluoromethyl)-5-methyl-pyrazole-3-carboxylate
SMILES [?]:
Cc1cc(nn1C(F)F)C(=O)[O-]
InChi [?]:
InChI=1/C6H6F2N2O2/c1-3-2-4(5(11)12)9-10(3)6(7)8/h2,6H,1H3,(H,11,12)/p-1
InChi Info:
AuxInfo=1/1/N:1,3,2,4,10,7,8,9,5,6,11,12/E:(7,8)(11,12)/rA:12nCCCCNNCFFCOO-/rB:s1;d2;s3;d4;s2s5;s6;s7;s7;s4;d10;s10;/rC:;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C6H5F2N2O2- |
All Atoms: | 17 |
Heavy Atoms: | 12 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -37.3492 |
Area: | 308.072 |
Solvation: | -45.0511 |
Coulombic: | -16.7005 |
Bond Count [?]
All: | 12 |
Single: | 9 |
Double: | 3 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 175.113 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 0.6 |
LogP (Chemaxon): | 1.1 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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