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Chemical ID: 5981433
Chemical ID:
5981433
Name [?]:
2-(4-fluorophenyl)-5-phenyl-N-(2-pyrrolidin-1-ylethyl)pyrazole-3-carboxamide
SMILES [?]:
c1ccc(cc1)c2cc(n(n2)c3ccc(cc3)F)C(=O)NCCN4CCCC4
InChi [?]:
InChI=1/C22H23FN4O/c23-18-8-10-19(11-9-18)27-21(16-20(25-27)17-6-2-1-3-7-17)22(28)24-12-15-26-13-4-5-14-26/h1-3,6-11,16H,4-5,12-15H2,(H,24,28)
InChi Info:
AuxInfo=1/1/N:1,2,6,26,27,3,5,14,16,13,17,22,25,28,23,8,4,15,12,7,9,19,18,21,11,24,10,20/E:(2,3)(4,5)(6,7)(8,9)(10,11)(13,14)/rA:28nCCCCCCCCCNNCCCCCCFCONCCNCCCC/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s9;d7s10;s10;s12;d13;s14;d15;d12s16;s15;s9;d19;s19;s21;s22;s23;s24;s25;s26;s24s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H23FN4O |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.2605 |
Area: | 607.085 |
Solvation: | -3.91665 |
Coulombic: | -37.3729 |
Bond Count [?]
All: | 31 |
Single: | 22 |
Double: | 9 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 378.443 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 3.96 |
LogP (Chemaxon): | 3.19 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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