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Chemical ID: 5885191

CCN(CC(=O)Nc1cc(nn1c2cccc(c2)C)C(C)(C)C)C(=O)c3cccc(c3)[N+](=O)[O-]

Chemical ID:

5885191

Name [?]:

N-ethyl-N-[[2-(m-tolyl)-5-tert-butyl-pyrazol-3-yl]carbamoylmethyl]-3-nitro-benzamide

SMILES [?]:

CCN(CC(=O)Nc1cc(nn1c2cccc(c2)C)C(C)(C)C)C(=O)c3cccc(c3)[N+](=O)[O-]

InChi [?]:

InChI=1/C25H29N5O4/c1-6-28(24(32)18-10-8-12-20(14-18)30(33)34)16-23(31)26-22-15-21(25(3,4)5)27-29(22)19-11-7-9-17(2)13-19/h7-15H,6,16H2,1-5H3,(H,26,31)

InChi Info:

AuxInfo=1/1/N:1,19,21,22,23,2,15,28,16,27,14,29,18,31,9,4,17,26,13,30,10,8,5,24,20,7,11,3,12,32,6,25,33,34/E:(3,4,5)(33,34)/CRV:30.5/rA:34nCCNCCONCCCNNCCCCCCCCCCCCOCCCCCCN+OO-/rB:s1;s2;s3;s4;d5;s5;s7;d8;s9;d10;s8s11;s12;s13;d14;s15;d16;d13s17;s17;s10;s20;s20;s20;s3;d24;s24;s26;d27;s28;d29;d26s30;s30;d32;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₉N₅O₄
All Atoms:	34
Heavy Atoms:	34
Chiral Atoms:	0

ZAP Information [?]

Total:	8.18972
Area:	716.042
Solvation:	-9.71134
Coulombic:	-54.2841

Bond Count [?]

All:	36
Single:	25
Double:	11
Rotors:	10
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	463.529
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	4.46
LogP (Chemaxon):	4.96

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