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Chemical ID: 5883659

Cc1ccc(cc1)n2c(cc(n2)C(C)(C)C)NC(=O)CN(CCOC)C(=O)c3ccc(c(c3)[N+](=O)[O-])C

Chemical ID:

5883659

Name [?]:

N-(2-methoxyethyl)-4-methyl-3-nitro-N-[[2-(p-tolyl)-5-tert-butyl-pyrazol-3-yl]carbamoylmethyl]benzamide

SMILES [?]:

Cc1ccc(cc1)n2c(cc(n2)C(C)(C)C)NC(=O)CN(CCOC)C(=O)c3ccc(c(c3)[N+](=O)[O-])C

InChi [?]:

InChI=1/C27H33N5O5/c1-18-7-11-21(12-8-18)31-24(16-23(29-31)27(3,4)5)28-25(33)17-30(13-14-37-6)26(34)20-10-9-19(2)22(15-20)32(35)36/h7-12,15-16H,13-14,17H2,1-6H3,(H,28,33)

InChi Info:

AuxInfo=1/1/N:1,37,14,15,16,25,3,7,30,29,4,6,22,23,33,10,20,2,31,28,5,32,11,9,18,26,13,17,12,21,8,34,19,27,35,36,24/E:(3,4,5)(7,8)(11,12)(35,36)/CRV:32.5/rA:37nCCCCCCCNCCCNCCCCNCOCNCCOCCOCCCCCCN+OO-C/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;d9;s10;s8d11;s11;s13;s13;s13;s9;s17;d18;s18;s20;s21;s22;s23;s24;s21;d26;s26;s28;d29;s30;d31;d28s32;s32;d34;s34;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₃₃N₅O₅
All Atoms:	37
Heavy Atoms:	37
Chiral Atoms:	0

ZAP Information [?]

Total:	7.98515
Area:	773.843
Solvation:	-11.3609
Coulombic:	-61.0287

Bond Count [?]

All:	39
Single:	28
Double:	11
Rotors:	12
Chiral:	0
Rigid Segments:	10

Chemical Properties

Molecular Weight:	507.582
H-Bond Donors:	1
H-Bond Acceptors:	8
XLogP:	4.07
LogP (Chemaxon):	4.92

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value