Chemical ID: 4135806

COc1ccc(cc1)n2c(cc(n2)c3ccc(cc3)F)C(=O)O
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

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