ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 5881150

CCCN(CC(=O)Nc1cc(nn1c2cccc(c2C)C)C(C)(C)C)C(=O)c3cccc(c3)[N+](=O)[O-]

Chemical ID:

5881150

Name [?]:

N-[[2-(2,3-dimethylphenyl)-5-tert-butyl-pyrazol-3-yl]carbamoylmethyl]-3-nitro-N-propyl-benzamide

SMILES [?]:

CCCN(CC(=O)Nc1cc(nn1c2cccc(c2C)C)C(C)(C)C)C(=O)c3cccc(c3)[N+](=O)[O-]

InChi [?]:

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

InChi Info:

AuxInfo=1/1/N:1,21,20,23,24,25,2,16,30,17,29,31,15,3,33,10,5,18,19,28,32,14,11,9,6,26,22,8,12,4,13,34,7,27,35,36/E:(4,5,6)(35,36)/CRV:32.5/rA:36nCCCNCCONCCCNNCCCCCCCCCCCCCOCCCCCCN+OO-/rB:s1;s2;s3;s4;s5;d6;s6;s8;d9;s10;d11;s9s12;s13;s14;d15;s16;d17;d14s18;s19;s18;s11;s22;s22;s22;s4;d26;s26;s28;d29;s30;d31;d28s32;s32;d34;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

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

ZAP Information [?]

Total:	9.4337
Area:	753.368
Solvation:	-9.40051
Coulombic:	-54.8399

Bond Count [?]

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

Chemical Properties

Molecular Weight:	491.582
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	5.04
LogP (Chemaxon):	5.9

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value