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Chemical ID: 3986976
Chemical ID:
3986976
Name [?]:
1-(4-chlorophenyl)-5-ethyl-3-(4-pyridyl)pyrazole-4-carboxylic acid
SMILES [?]:
CCc1c(c(nn1c2ccc(cc2)Cl)c3ccncc3)C(=O)O
InChi [?]:
InChI=1/C17H14ClN3O2/c1-2-14-15(17(22)23)16(11-7-9-19-10-8-11)20-21(14)13-5-3-12(18)4-6-13/h3-10H,2H2,1H3,(H,22,23)
InChi Info:
AuxInfo=1/1/N:1,2,10,12,9,13,16,20,17,19,15,11,8,3,4,5,21,14,18,6,7,22,23/E:(3,4)(5,6)(7,8)(9,10)(22,23)/rA:23nCCCCCNNCCCCCCClCCCNCCCOO/rB:s1;s2;d3;s4;d5;s3s6;s7;s8;d9;s10;d11;d8s12;s11;s5;s15;d16;s17;d18;d15s19;s4;d21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H14ClN3O2 |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.0311 |
Area: | 519.436 |
Solvation: | -2.95483 |
Coulombic: | -37.4012 |
Bond Count [?]
All: | 25 |
Single: | 16 |
Double: | 9 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 327.765 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 3.41 |
LogP (Chemaxon): | 2.46 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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