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Chemical ID: 5987787

CCN(CC)CCCC(C)NC(=O)c1cc(nn1c2cccc(c2)[N+](=O)[O-])c3ccc(cc3)OC

Chemical ID:

5987787

Name [?]:

N-(4-diethylamino-1-methyl-butyl)-5-(4-methoxyphenyl)-2-(3-nitrophenyl)-pyrazole-3-carboxamide

SMILES [?]:

CCN(CC)CCCC(C)NC(=O)c1cc(nn1c2cccc(c2)[N+](=O)[O-])c3ccc(cc3)OC

InChi [?]:

InChI=1/C26H33N5O4/c1-5-29(6-2)16-8-9-19(3)27-26(32)25-18-24(20-12-14-23(35-4)15-13-20)28-30(25)21-10-7-11-22(17-21)31(33)34/h7,10-15,17-19H,5-6,8-9,16H2,1-4H3,(H,27,32)

InChi Info:

AuxInfo=1/1/N:1,5,10,35,2,4,21,7,8,20,22,29,33,30,32,6,24,15,9,28,19,23,31,16,14,12,11,17,3,18,25,13,26,27,34/E:(1,2)(5,6)(12,13)(14,15)(33,34)/CRV:31.5/rA:35cCCNCCCCCCCNCOCCCNNCCCCCCN+OO-CCCCCCOC/rB:s1;s2;s3;s4;s3;s6;s7;s8;s9;s9;s11;d12;s12;d14;s15;d16;s14s17;s18;s19;d20;s21;d22;d19s23;s23;d25;s25;s16;s28;d29;s30;d31;d28s32;s31;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₃₃N₅O₄
All Atoms:	35
Heavy Atoms:	35
Chiral Atoms:	1

ZAP Information [?]

Total:	9.97683
Area:	778.297
Solvation:	-9.48061
Coulombic:	-52.0818

Bond Count [?]

All:	37
Single:	27
Double:	10
Rotors:	13
Chiral:	0
Rigid Segments:	11

Chemical Properties

Molecular Weight:	479.572
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	5.0
LogP (Chemaxon):	4.03

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