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Chemical ID: 5880738

CC(C)CN(CC(=O)Nc1cc(nn1c2ccccc2Cl)C(C)(C)C)C(=O)c3ccc(cc3)[N+](=O)[O-]

Chemical ID:

5880738

Name [?]:

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

SMILES [?]:

CC(C)CN(CC(=O)Nc1cc(nn1c2ccccc2Cl)C(C)(C)C)C(=O)c3ccc(cc3)[N+](=O)[O-]

InChi [?]:

InChI=1/C26H30ClN5O4/c1-17(2)15-30(25(34)18-10-12-19(13-11-18)32(35)36)16-24(33)28-23-14-22(26(3,4)5)29-31(23)21-9-7-6-8-20(21)27/h6-14,17H,15-16H2,1-5H3,(H,28,33)

InChi Info:

AuxInfo=1/1/N:1,3,23,24,25,18,17,19,16,29,33,30,32,11,4,6,2,28,31,20,15,12,10,7,26,22,21,9,13,5,14,34,8,27,35,36/E:(1,2)(3,4,5)(10,11)(12,13)(35,36)/CRV:32.5/rA:36nCCCCNCCONCCCNNCCCCCCClCCCCCOCCCCCCN+OO-/rB:s1;s2;s2;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:	C₂₆H₃₀ClN₅O₄
All Atoms:	36
Heavy Atoms:	36
Chiral Atoms:	0

ZAP Information [?]

Total:	9.25418
Area:	756.091
Solvation:	-9.6481
Coulombic:	-55.8327

Bond Count [?]

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

Chemical Properties

Molecular Weight:	512.0
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	5.3
LogP (Chemaxon):	5.88

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