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Chemical ID: 5898455

CN(C)CCNC(=O)c1cc(nn1c2ccccc2Cl)c3ccc(cc3)[N+](=O)[O-]

Chemical ID:

5898455

Name [?]:

2-(2-chlorophenyl)-N-(2-dimethylaminoethyl)-5-(4-nitrophenyl)-pyrazole-3-carboxamide

SMILES [?]:

CN(C)CCNC(=O)c1cc(nn1c2ccccc2Cl)c3ccc(cc3)[N+](=O)[O-]

InChi [?]:

InChI=1/C20H20ClN5O3/c1-24(2)12-11-22-20(27)19-13-17(14-7-9-15(10-8-14)26(28)29)23-25(19)18-6-4-3-5-16(18)21/h3-10,13H,11-12H2,1-2H3,(H,22,27)

InChi Info:

AuxInfo=1/1/N:1,3,17,16,18,15,22,26,23,25,5,4,10,21,24,19,11,14,9,7,20,6,12,2,13,27,8,28,29/E:(1,2)(7,8)(9,10)(28,29)/CRV:26.5/rA:29nCNCCCNCOCCCNNCCCCCCClCCCCCCN+OO-/rB:s1;s2;s2;s4;s5;s6;d7;s7;d9;s10;d11;s9s12;s13;s14;d15;s16;d17;d14s18;s19;s11;s21;d22;s23;d24;d21s25;s24;d27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₂₀ClN₅O₃
All Atoms:	29
Heavy Atoms:	29
Chiral Atoms:	0

ZAP Information [?]

Total:	7.30961
Area:	627.809
Solvation:	-8.38562
Coulombic:	-45.6604

Bond Count [?]

All:	31
Single:	21
Double:	10
Rotors:	8
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	413.857
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	3.68
LogP (Chemaxon):	3.2

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value