ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 5898028

CCOC(=O)C1CCN(CC1)C(=O)c2cc(nn2c3cc(ccc3C)C)c4ccc(cc4)[N+](=O)[O-]

Chemical ID:

5898028

Name [?]:

ethyl 1-[2-(2,5-dimethylphenyl)-5-(4-nitrophenyl)-pyrazol-3-yl]carbonylpiperidine-4-carboxylate

SMILES [?]:

CCOC(=O)C1CCN(CC1)C(=O)c2cc(nn2c3cc(ccc3C)C)c4ccc(cc4)[N+](=O)[O-]

InChi [?]:

InChI=1/C26H28N4O5/c1-4-35-26(32)20-11-13-28(14-12-20)25(31)24-16-22(19-7-9-21(10-8-19)30(33)34)27-29(24)23-15-17(2)5-6-18(23)3/h5-10,15-16,20H,4,11-14H2,1-3H3

InChi Info:

AuxInfo=1/0/N:1,26,25,2,22,23,28,32,29,31,7,11,8,10,20,15,21,24,27,6,30,16,19,14,12,4,17,9,18,33,13,5,34,35,3/E:(7,8)(9,10)(11,12)(13,14)(33,34)/CRV:30.5/rA:35nCCOCOCCCNCCCOCCCNNCCCCCCCCCCCCCCN+OO-/rB:s1;s2;s3;d4;s4;s6;s7;s8;s9;s6s10;s9;d12;s12;d14;s15;d16;s14s17;s18;s19;d20;s21;d22;d19s23;s24;s21;s16;s27;d28;s29;d30;d27s31;s30;d33;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₂₈N₄O₅
All Atoms:	35
Heavy Atoms:	35
Chiral Atoms:	0

ZAP Information [?]

Total:	8.2532
Area:	724.555
Solvation:	-9.86067
Coulombic:	-52.5237

Bond Count [?]

All:	38
Single:	27
Double:	11
Rotors:	8
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	476.524
H-Bond Donors:	0
H-Bond Acceptors:	7
XLogP:	4.67
LogP (Chemaxon):	4.31

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