Chemical ID: 5987904

CCCN(CCC)C(=O)c1cc(nn1c2cccc(c2)[N+](=O)[O-])c3cccc(c3)OC
Chemical ID:
5987904
Name [?]:
5-(3-methoxyphenyl)-2-(3-nitrophenyl)-N,N-dipropyl-pyrazole-3-carboxamide
SMILES [?]:
CCCN(CCC)C(=O)c1cc(nn1c2cccc(c2)[N+](=O)[O-])c3cccc(c3)OC
InChi [?]:
InChI=1/C23H26N4O4/c1-4-12-25(13-5-2)23(28)22-16-21(17-8-6-11-20(14-17)31-3)24-26(22)18-9-7-10-19(15-18)27(29)30/h6-11,14-16H,4-5,12-13H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,7,31,2,6,26,17,25,16,18,27,3,5,29,20,11,24,15,19,28,12,10,8,13,4,14,21,9,22,23,30/E:(1,2)(4,5)(12,13)(29,30)/CRV:27.5/rA:31nCCCNCCCCOCCCNNCCCCCCN+OO-CCCCCCOC/rB:s1;s2;s3;s4;s5;s6;s4;d8;s8;d10;s11;d12;s10s13;s14;s15;d16;s17;d18;d15s19;s19;d21;s21;s12;s24;d25;s26;d27;d24s28;s28;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C23H26N4O4
All Atoms:31
Heavy Atoms:31
Chiral Atoms:0
ZAP Information [?]
Total:7.38921
Area:652.238
Solvation:-8.91673
Coulombic:-43.1344
Bond Count [?]
All:33
Single:23
Double:10
Rotors:10
Chiral:0
Rigid Segments:9
Chemical Properties
Molecular Weight:422.477
H-Bond Donors:0
H-Bond Acceptors:6
XLogP:4.83
LogP (Chemaxon):4.32

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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