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Chemical ID: 5985555
Chemical ID:
5985555
Name [?]:
2-(4-chlorophenyl)-5-(1-methylpyrrol-2-yl)-N-(2-pyridylmethyl)pyrazole-3-carboxamide
SMILES [?]:
Cn1cccc1c2cc(n(n2)c3ccc(cc3)Cl)C(=O)NCc4ccccn4
InChi [?]:
InChI=1/C21H18ClN5O/c1-26-12-4-6-19(26)18-13-20(21(28)24-14-16-5-2-3-11-23-16)27(25-18)17-9-7-15(22)8-10-17/h2-13H,14H2,1H3,(H,24,28)
InChi Info:
AuxInfo=1/1/N:1,25,26,4,24,5,14,16,13,17,27,3,8,22,15,23,12,7,6,9,19,18,28,21,11,2,10,20/E:(7,8)(9,10)/rA:28nCNCCCCCCCNNCCCCCCClCONCCCCCCN/rB:s1;s2;d3;s4;s2d5;s6;s7;d8;s9;d7s10;s10;s12;d13;s14;d15;d12s16;s15;s9;d19;s19;s21;s22;s23;d24;s25;d26;d23s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H18ClN5O |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.8583 |
Area: | 617.911 |
Solvation: | -3.58947 |
Coulombic: | -39.2472 |
Bond Count [?]
All: | 31 |
Single: | 20 |
Double: | 11 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 391.853 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 3.72 |
LogP (Chemaxon): | 2.9 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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