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Chemical ID: 3987222
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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