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Chemical ID: 5982131
Chemical ID:
5982131
Name [?]:
2,5-bis(4-fluorophenyl)-N-(4-pyridylmethyl)pyrazole-3-carboxamide
SMILES [?]:
c1cc(ccc1c2cc(n(n2)c3ccc(cc3)F)C(=O)NCc4ccncc4)F
InChi [?]:
InChI=1/C22H16F2N4O/c23-17-3-1-16(2-4-17)20-13-21(22(29)26-14-15-9-11-25-12-10-15)28(27-20)19-7-5-18(24)6-8-19/h1-13H,14H2,(H,26,29)
InChi Info:
AuxInfo=1/1/N:1,5,2,4,14,16,13,17,24,28,25,27,8,22,23,6,3,15,12,7,9,19,29,18,26,21,11,10,20/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/rA:29nCCCCCCCCCNNCCCCCCFCONCCCCNCCF/rB:s1;d2;s3;d4;d1s5;s6;s7;d8;s9;d7s10;s10;s12;d13;s14;d15;d12s16;s15;s9;d19;s19;s21;s22;s23;d24;s25;d26;d23s27;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H16F2N4O |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.79888 |
Area: | 601.693 |
Solvation: | -5.24345 |
Coulombic: | -39.7302 |
Bond Count [?]
All: | 32 |
Single: | 20 |
Double: | 12 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 390.386 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 4.22 |
LogP (Chemaxon): | 3.49 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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