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Chemical ID: 5981931
Chemical ID:
5981931
Name [?]:
N-(2-dimethylaminoethyl)-5-(3,4-dimethylphenyl)-2-(4-fluorophenyl)-pyrazole-3-carboxamide
SMILES [?]:
Cc1ccc(cc1C)c2cc(n(n2)c3ccc(cc3)F)C(=O)NCCN(C)C
InChi [?]:
InChI=1/C22H25FN4O/c1-15-5-6-17(13-16(15)2)20-14-21(22(28)24-11-12-26(3)4)27(25-20)19-9-7-18(23)8-10-19/h5-10,13-14H,11-12H2,1-4H3,(H,24,28)
InChi Info:
AuxInfo=1/1/N:1,8,27,28,3,4,16,18,15,19,24,25,6,10,2,7,5,17,14,9,11,21,20,23,13,26,12,22/E:(3,4)(7,8)(9,10)/rA:28nCCCCCCCCCCCNNCCCCCCFCONCCNCC/rB:s1;s2;d3;s4;d5;d2s6;s7;s5;s9;d10;s11;d9s12;s12;s14;d15;s16;d17;d14s18;s17;s11;d21;s21;s23;s24;s25;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H25FN4O |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.5641 |
Area: | 620.773 |
Solvation: | -3.9552 |
Coulombic: | -36.8556 |
Bond Count [?]
All: | 30 |
Single: | 21 |
Double: | 9 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 380.459 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 4.33 |
LogP (Chemaxon): | 3.8 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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