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Chemical ID: 5885107

CC(C)(C)c1cc(n(n1)c2ccccc2Cl)NC(=O)CN(CCCOC)C(=O)c3cccc(c3)[N+](=O)[O-]

Chemical ID:

5885107

Name [?]:

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

SMILES [?]:

CC(C)(C)c1cc(n(n1)c2ccccc2Cl)NC(=O)CN(CCCOC)C(=O)c3cccc(c3)[N+](=O)[O-]

InChi [?]:

InChI=1/C26H30ClN5O5/c1-26(2,3)22-16-23(31(29-22)21-12-6-5-11-20(21)27)28-24(33)17-30(13-8-14-37-4)25(34)18-9-7-10-19(15-18)32(35)36/h5-7,9-12,15-16H,8,13-14,17H2,1-4H3,(H,28,33)

InChi Info:

AuxInfo=1/1/N:1,3,4,26,13,12,31,23,30,32,14,11,22,24,34,6,20,29,33,15,10,5,7,18,27,2,16,17,9,21,8,35,19,28,36,37,25/E:(1,2,3)(35,36)/CRV:32.5/rA:37nCCCCCCCNNCCCCCCClNCOCNCCCOCCOCCCCCCN+OO-/rB:s1;s2;s2;s2;s5;d6;s7;d5s8;s8;s10;d11;s12;d13;d10s14;s15;s7;s17;d18;s18;s20;s21;s22;s23;s24;s25;s21;d27;s27;s29;d30;s31;d32;d29s33;s33;d35;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₃₀ClN₅O₅
All Atoms:	37
Heavy Atoms:	37
Chiral Atoms:	0

ZAP Information [?]

Total:	8.32703
Area:	789.423
Solvation:	-11.4085
Coulombic:	-62.1966

Bond Count [?]

All:	39
Single:	28
Double:	11
Rotors:	13
Chiral:	0
Rigid Segments:	10

Chemical Properties

Molecular Weight:	528.0
H-Bond Donors:	1
H-Bond Acceptors:	8
XLogP:	4.39
LogP (Chemaxon):	4.56

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