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Chemical ID: 5985343
Chemical ID:
5985343
Name [?]:
2-(2-chlorophenyl)-5-(4-methoxyphenyl)-N-(2-pyridylmethyl)pyrazole-3-carboxamide
SMILES [?]:
COc1ccc(cc1)c2cc(n(n2)c3ccccc3Cl)C(=O)NCc4ccccn4
InChi [?]:
InChI=1/C23H19ClN4O2/c1-30-18-11-9-16(10-12-18)20-14-22(23(29)26-15-17-6-4-5-13-25-17)28(27-20)21-8-3-2-7-19(21)24/h2-14H,15H2,1H3,(H,26,29)
InChi Info:
AuxInfo=1/1/N:1,17,16,27,28,26,18,15,5,7,4,8,29,10,24,6,25,3,19,9,14,11,21,20,30,23,13,12,22,2/E:(9,10)(11,12)/rA:30nCOCCCCCCCCCNNCCCCCCClCONCCCCCCN/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s11;d9s12;s12;s14;d15;s16;d17;d14s18;s19;s11;d21;s21;s23;s24;s25;d26;s27;d28;d25s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H19ClN4O2 |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.9839 |
Area: | 609.376 |
Solvation: | -4.25054 |
Coulombic: | -41.7059 |
Bond Count [?]
All: | 33 |
Single: | 21 |
Double: | 12 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 418.875 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 4.52 |
LogP (Chemaxon): | 3.63 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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