Chemical ID: 3987360

CCc1c(c(nn1c2cc(ccc2Cl)Cl)CC(C)(C)C)C(=O)O
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

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