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Chemical ID: 3971055
Chemical ID:
3971055
Name [?]:
1-(4-fluorophenyl)-5-methyl-3-[4-(trifluoromethyl)phenyl]-pyrazole-4-carboxylic acid
SMILES [?]:
Cc1c(c(nn1c2ccc(cc2)F)c3ccc(cc3)C(F)(F)F)C(=O)O
InChi [?]:
InChI=1/C18H12F4N2O2/c1-10-15(17(25)26)16(11-2-4-12(5-3-11)18(20,21)22)23-24(10)14-8-6-13(19)7-9-14/h2-9H,1H3,(H,25,26)
InChi Info:
AuxInfo=1/1/N:1,15,19,16,18,9,11,8,12,2,14,17,10,7,3,4,24,20,13,21,22,23,5,6,25,26/E:(2,3)(4,5)(6,7)(8,9)(20,21,22)(25,26)/rA:26nCCCCNNCCCCCCFCCCCCCCFFFCOO/rB:s1;d2;s3;d4;s2s5;s6;s7;d8;s9;d10;d7s11;s10;s4;s14;d15;s16;d17;d14s18;s17;s20;s20;s20;s3;d24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H12F4N2O2 |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.06987 |
Area: | 522.61 |
Solvation: | -3.99537 |
Coulombic: | -55.2884 |
Bond Count [?]
All: | 28 |
Single: | 19 |
Double: | 9 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 364.294 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 4.88 |
LogP (Chemaxon): | 4.53 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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