ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 5991509

Cc1ccc(o1)c2cc(n(n2)c3cccc(c3)[N+](=O)[O-])C(=O)NC(Cc4ccccc4)c5ccccc5

Chemical ID:

5991509

Name [?]:

N-(1,2-diphenylethyl)-5-(5-methyl-2-furyl)-2-(3-nitrophenyl)-pyrazole-3-carboxamide

SMILES [?]:

Cc1ccc(o1)c2cc(n(n2)c3cccc(c3)[N+](=O)[O-])C(=O)NC(Cc4ccccc4)c5ccccc5

InChi [?]:

InChI=1/C29H24N4O4/c1-20-15-16-28(37-20)26-19-27(32(31-26)23-13-8-14-24(18-23)33(35)36)29(34)30-25(22-11-6-3-7-12-22)17-21-9-4-2-5-10-21/h2-16,18-19,25H,17H2,1H3,(H,30,34)

InChi Info:

AuxInfo=1/1/N:1,29,35,28,30,34,36,14,27,31,33,37,13,15,3,4,25,17,8,2,26,32,12,16,24,7,9,5,21,23,11,10,18,22,19,20,6/E:(4,5)(6,7)(9,10)(11,12)(35,36)/CRV:33.5/rA:37cCCCCCOCCCNNCCCCCCN+OO-CONCCCCCCCCCCCCCC/rB:s1;d2;s3;d4;s2s5;s5;s7;d8;s9;d7s10;s10;s12;d13;s14;d15;d12s16;s16;d18;s18;s9;d21;s21;s23;s24;s25;s26;d27;s28;d29;d26s30;s24;s32;d33;s34;d35;d32s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₉H₂₄N₄O₄
All Atoms:	37
Heavy Atoms:	37
Chiral Atoms:	1

ZAP Information [?]

Total:	10.2807
Area:	757.704
Solvation:	-8.66188
Coulombic:	-50.1442

Bond Count [?]

All:	41
Single:	26
Double:	15
Rotors:	9
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	492.525
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	5.82
LogP (Chemaxon):	5.54

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