Chemical ID: 5987635

c1ccc(c(c1)c2cc(n(n2)c3cccc(c3)[N+](=O)[O-])C(=O)NCc4cccnc4)Cl
Chemical ID:
5987635
Name [?]:
5-(2-chlorophenyl)-2-(3-nitrophenyl)-N-(3-pyridylmethyl)pyrazole-3-carboxamide
SMILES [?]:
c1ccc(c(c1)c2cc(n(n2)c3cccc(c3)[N+](=O)[O-])C(=O)NCc4cccnc4)Cl
InChi [?]:
InChI=1/C22H16ClN5O3/c23-19-9-2-1-8-18(19)20-12-21(22(29)25-14-15-5-4-10-24-13-15)27(26-20)16-6-3-7-17(11-16)28(30)31/h1-13H,14H2,(H,25,29)
InChi Info:
AuxInfo=1/1/N:1,2,14,27,26,13,15,6,3,28,17,8,30,24,25,12,16,5,4,7,9,21,31,29,23,11,10,18,22,19,20/E:(30,31)/CRV:28.5/rA:31nCCCCCCCCCNNCCCCCCN+OO-CONCCCCCNCCl/rB:s1;d2;s3;d4;d1s5;s5;s7;d8;s9;d7s10;s10;s12;d13;s14;d15;d12s16;s16;d18;s18;s9;d21;s21;s23;s24;s25;d26;s27;d28;d25s29;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C22H16ClN5O3
All Atoms:31
Heavy Atoms:31
Chiral Atoms:0
ZAP Information [?]
Total:7.44245
Area:652.549
Solvation:-8.87128
Coulombic:-44.6209
Bond Count [?]
All:34
Single:21
Double:13
Rotors:7
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:433.847
H-Bond Donors:1
H-Bond Acceptors:5
XLogP:4.29
LogP (Chemaxon):3.68

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Descriptor Annotations

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