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Chemical ID: 3987360
Chemical ID:
3987360
Name [?]:
1-(2,5-dichlorophenyl)-5-ethyl-3-neopentyl-pyrazole-4-carboxylic acid
SMILES [?]:
CCc1c(c(nn1c2cc(ccc2Cl)Cl)CC(C)(C)C)C(=O)O
InChi [?]:
InChI=1/C17H20Cl2N2O2/c1-5-13-15(16(22)23)12(9-17(2,3)4)20-21(13)14-8-10(18)6-7-11(14)19/h6-8H,5,9H2,1-4H3,(H,22,23)
InChi Info:
AuxInfo=1/1/N:1,18,19,20,2,11,12,9,16,10,13,5,3,8,4,21,17,15,14,6,7,22,23/E:(2,3,4)(22,23)/rA:23nCCCCCNNCCCCCCClClCCCCCCOO/rB:s1;s2;d3;s4;d5;s3s6;s7;s8;d9;s10;d11;d8s12;s13;s10;s5;s16;s17;s17;s17;s4;d21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H20Cl2N2O2 |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.8595 |
Area: | 522.34 |
Solvation: | -2.19898 |
Coulombic: | -33.7383 |
Bond Count [?]
All: | 24 |
Single: | 18 |
Double: | 6 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 355.258 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 5.51 |
LogP (Chemaxon): | 4.67 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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