ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 5898498

c1ccc(cc1)CN2CCC(CC2)NC(=O)c3cc(nn3c4ccc(cc4)[N+](=O)[O-])c5ccco5

Chemical ID:

5898498

Name [?]:

N-(1-benzyl-4-piperidyl)-5-(2-furyl)-2-(4-nitrophenyl)-pyrazole-3-carboxamide

SMILES [?]:

c1ccc(cc1)CN2CCC(CC2)NC(=O)c3cc(nn3c4ccc(cc4)[N+](=O)[O-])c5ccco5

InChi [?]:

InChI=1/C26H25N5O4/c32-26(27-20-12-14-29(15-13-20)18-19-5-2-1-3-6-19)24-17-23(25-7-4-16-35-25)28-30(24)21-8-10-22(11-9-21)31(33)34/h1-11,16-17,20H,12-15,18H2,(H,27,32)

InChi Info:

AuxInfo=1/1/N:1,2,6,33,3,5,32,23,27,24,26,10,12,9,13,34,18,7,4,11,22,25,19,17,31,15,14,20,8,21,28,16,29,30,35/E:(2,3)(5,6)(8,9)(10,11)(12,13)(14,15)(33,34)/CRV:31.5/rA:35nCCCCCCCNCCCCCNCOCCCNNCCCCCCN+OO-CCCCO/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;s10;s11;s8s12;s11;s14;d15;s15;d17;s18;d19;s17s20;s21;s22;d23;s24;d25;d22s26;s25;d28;s28;s19;d31;s32;d33;s31s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₂₅N₅O₄
All Atoms:	35
Heavy Atoms:	35
Chiral Atoms:	0

ZAP Information [?]

Total:	9.15446
Area:	725.868
Solvation:	-8.99225
Coulombic:	-52.9532

Bond Count [?]

All:	39
Single:	27
Double:	12
Rotors:	8
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	471.508
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	4.01
LogP (Chemaxon):	3.4

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