Chemical ID: 3987222

COc1ccc(cc1)n2c(c(c(n2)c3ccncc3)C(=O)O)c4ccccc4
Chemical ID:
3987222
Name [?]:
1-(4-methoxyphenyl)-5-phenyl-3-(4-pyridyl)pyrazole-4-carboxylic acid
SMILES [?]:
COc1ccc(cc1)n2c(c(c(n2)c3ccncc3)C(=O)O)c4ccccc4
InChi [?]:
InChI=1/C22H17N3O3/c1-28-18-9-7-17(8-10-18)25-21(16-5-3-2-4-6-16)19(22(26)27)20(24-25)15-11-13-23-14-12-15/h2-14H,1H3,(H,26,27)
InChi Info:
AuxInfo=1/1/N:1,26,25,27,24,28,5,7,4,8,15,19,16,18,14,23,6,3,11,12,10,20,17,13,9,21,22,2/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(26,27)/rA:28nCOCCCCCCNCCCNCCCNCCCOOCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s11;s9d12;s12;s14;d15;s16;d17;d14s18;s11;d20;s20;s10;s23;d24;s25;d26;d23s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C22H17N3O3
All Atoms:28
Heavy Atoms:28
Chiral Atoms:0
ZAP Information [?]
Total:9.98398
Area:568.889
Solvation:-4.23824
Coulombic:-45.6464
Bond Count [?]
All:31
Single:19
Double:12
Rotors:5
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:371.389
H-Bond Donors:1
H-Bond Acceptors:3
XLogP:4.17
LogP (Chemaxon):2.74

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