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Chemical ID: 5881040

CCCCN(CC(=O)Nc1cc(nn1c2ccccc2C)C(C)(C)C)C(=O)c3ccc(cc3)[N+](=O)[O-]

Chemical ID:

5881040

Name [?]:

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

SMILES [?]:

CCCCN(CC(=O)Nc1cc(nn1c2ccccc2C)C(C)(C)C)C(=O)c3ccc(cc3)[N+](=O)[O-]

InChi [?]:

InChI=1/C27H33N5O4/c1-6-7-16-30(26(34)20-12-14-21(15-13-20)32(35)36)18-25(33)28-24-17-23(27(3,4)5)29-31(24)22-11-9-8-10-19(22)2/h8-15,17H,6-7,16,18H2,1-5H3,(H,28,33)

InChi Info:

AuxInfo=1/1/N:1,21,23,24,25,2,3,18,17,19,16,29,33,30,32,4,11,6,20,28,31,15,12,10,7,26,22,9,13,5,14,34,8,27,35,36/E:(3,4,5)(12,13)(14,15)(35,36)/CRV:32.5/rA:36nCCCCNCCONCCCNNCCCCCCCCCCCCOCCCCCCN+OO-/rB:s1;s2;s3;s4;s5;s6;d7;s7;s9;d10;s11;d12;s10s13;s14;s15;d16;s17;d18;d15s19;s20;s12;s22;s22;s22;s5;d26;s26;s28;d29;s30;d31;d28s32;s31;d34;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₃₃N₅O₄
All Atoms:	36
Heavy Atoms:	36
Chiral Atoms:	0

ZAP Information [?]

Total:	9.66687
Area:	764.131
Solvation:	-9.43641
Coulombic:	-55.6754

Bond Count [?]

All:	38
Single:	27
Double:	11
Rotors:	12
Chiral:	0
Rigid Segments:	9

Chemical Properties

Molecular Weight:	491.582
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	5.18
LogP (Chemaxon):	5.83

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