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Chemical ID: 5898352
Chemical ID:
5898352
Name [?]:
2-(3,4-dichlorophenyl)-N-[(4-fluorophenyl)methyl]-5-(2-furyl)pyrazole-3-carboxamide
SMILES [?]:
c1cc(oc1)c2cc(n(n2)c3ccc(c(c3)Cl)Cl)C(=O)NCc4ccc(cc4)F
InChi [?]:
InChI=1/C21H14Cl2FN3O2/c22-16-8-7-15(10-17(16)23)27-19(11-18(26-27)20-2-1-9-29-20)21(28)25-12-13-3-5-14(24)6-4-13/h1-11H,12H2,(H,25,28)
InChi Info:
AuxInfo=1/1/N:1,2,24,28,25,27,12,13,5,16,7,22,23,26,11,14,15,6,8,3,19,18,17,29,21,10,9,20,4/E:(3,4)(5,6)/rA:29nCCCOCCCCNNCCCCCCClClCONCCCCCCCF/rB:s1;d2;s3;d1s4;s3;s6;d7;s8;d6s9;s9;s11;d12;s13;d14;d11s15;s15;s14;s8;d19;s19;s21;s22;s23;d24;s25;d26;d23s27;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H14Cl2FN3O2 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.0226 |
Area: | 641.73 |
Solvation: | -4.02066 |
Coulombic: | -40.8299 |
Bond Count [?]
All: | 32 |
Single: | 21 |
Double: | 11 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 430.259 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 5.25 |
LogP (Chemaxon): | 4.65 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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