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Chemical ID: 5982221
Chemical ID:
5982221
Name [?]:
2-(3,4-dichlorophenyl)-5-(4-fluorophenyl)-N-(2-methoxyethyl)pyrazole-3-carboxamide
SMILES [?]:
COCCNC(=O)c1cc(nn1c2ccc(c(c2)Cl)Cl)c3ccc(cc3)F
InChi [?]:
InChI=1/C19H16Cl2FN3O2/c1-27-9-8-23-19(26)18-11-17(12-2-4-13(22)5-3-12)24-25(18)14-6-7-15(20)16(21)10-14/h2-7,10-11H,8-9H2,1H3,(H,23,26)
InChi Info:
AuxInfo=1/1/N:1,22,26,23,25,14,15,4,3,18,9,21,24,13,16,17,10,8,6,20,19,27,5,11,12,7,2/E:(2,3)(4,5)/rA:27nCOCCNCOCCCNNCCCCCCClClCCCCCCF/rB:s1;s2;s3;s4;s5;d6;s6;d8;s9;d10;s8s11;s12;s13;d14;s15;d16;d13s17;s17;s16;s10;s21;d22;s23;d24;d21s25;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H16Cl2FN3O2 |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.5322 |
Area: | 617.778 |
Solvation: | -4.9122 |
Coulombic: | -40.062 |
Bond Count [?]
All: | 29 |
Single: | 20 |
Double: | 9 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 408.253 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 4.65 |
LogP (Chemaxon): | 3.76 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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