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Chemical ID: 4135806
Chemical ID:
4135806
Name [?]:
5-(4-fluorophenyl)-2-(4-methoxyphenyl)-pyrazole-3-carboxylic acid
SMILES [?]:
COc1ccc(cc1)n2c(cc(n2)c3ccc(cc3)F)C(=O)O
InChi [?]:
InChI=1/C17H13FN2O3/c1-23-14-8-6-13(7-9-14)20-16(17(21)22)10-15(19-20)11-2-4-12(18)5-3-11/h2-10H,1H3,(H,21,22)
InChi Info:
AuxInfo=1/1/N:1,15,19,16,18,5,7,4,8,11,14,17,6,3,12,10,21,20,13,9,22,23,2/E:(2,3)(4,5)(6,7)(8,9)(21,22)/rA:23nCOCCCCCCNCCCNCCCCCCFCOO/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s11;s9d12;s12;s14;d15;s16;d17;d14s18;s17;s10;d21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H13FN2O3 |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.76237 |
Area: | 492.539 |
Solvation: | -4.5511 |
Coulombic: | -44.5423 |
Bond Count [?]
All: | 25 |
Single: | 16 |
Double: | 9 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 312.295 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 3.72 |
LogP (Chemaxon): | 3.25 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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