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Chemical ID: 5981777
Chemical ID:
5981777
Name [?]:
2-(3-chlorophenyl)-5-(2-fluorophenyl)-N-isopropyl-pyrazole-3-carboxamide
SMILES [?]:
CC(C)NC(=O)c1cc(nn1c2cccc(c2)Cl)c3ccccc3F
InChi [?]:
InChI=1/C19H17ClFN3O/c1-12(2)22-19(25)18-11-17(15-8-3-4-9-16(15)21)23-24(18)14-7-5-6-13(20)10-14/h3-12H,1-2H3,(H,22,25)
InChi Info:
AuxInfo=1/1/N:1,3,21,22,14,15,13,20,23,17,8,2,16,12,19,24,9,7,5,18,25,4,10,11,6/E:(1,2)/rA:25nCCCNCOCCCNNCCCCCCClCCCCCCF/rB:s1;s2;s2;s4;d5;s5;d7;s8;d9;s7s10;s11;s12;d13;s14;d15;d12s16;s16;s9;s19;d20;s21;d22;d19s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H17ClFN3O |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.0016 |
Area: | 556.535 |
Solvation: | -3.91179 |
Coulombic: | -32.296 |
Bond Count [?]
All: | 27 |
Single: | 18 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 357.809 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 5.11 |
LogP (Chemaxon): | 4.16 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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