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Chemical ID: 4135770
Chemical ID:
4135770
Name [?]:
2-(2,4-difluorophenyl)-5-(p-tolyl)pyrazole-3-carboxylic acid
SMILES [?]:
Cc1ccc(cc1)c2cc(n(n2)c3ccc(cc3F)F)C(=O)O
InChi [?]:
InChI=1/C17H12F2N2O2/c1-10-2-4-11(5-3-10)14-9-16(17(22)23)21(20-14)15-7-6-12(18)8-13(15)19/h2-9H,1H3,(H,22,23)
InChi Info:
AuxInfo=1/1/N:1,3,7,4,6,15,14,17,9,2,5,16,18,8,13,10,21,20,19,12,11,22,23/E:(2,3)(4,5)(22,23)/rA:23nCCCCCCCCCCNNCCCCCCFFCOO/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;d9;s10;d8s11;s11;s13;d14;s15;d16;d13s17;s18;s16;s10;d21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H12F2N2O2 |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.90746 |
Area: | 483.161 |
Solvation: | -4.17156 |
Coulombic: | -40.8277 |
Bond Count [?]
All: | 25 |
Single: | 16 |
Double: | 9 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 314.286 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 4.41 |
LogP (Chemaxon): | 4.11 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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