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Chemical ID: 5898745

CCCN(CCC)C(=O)c1cc(nn1c2cccc(c2)[N+](=O)[O-])c3ccco3

Chemical ID:

5898745

Name [?]:

5-(2-furyl)-2-(3-nitrophenyl)-N,N-dipropyl-pyrazole-3-carboxamide

SMILES [?]:

CCCN(CCC)C(=O)c1cc(nn1c2cccc(c2)[N+](=O)[O-])c3ccco3

InChi [?]:

InChI=1/C20H22N4O4/c1-3-10-22(11-4-2)20(25)18-14-17(19-9-6-12-28-19)21-23(18)15-7-5-8-16(13-15)24(26)27/h5-9,12-14H,3-4,10-11H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,7,2,6,17,26,16,18,25,3,5,27,20,11,15,19,12,10,24,8,13,4,14,21,9,22,23,28/E:(1,2)(3,4)(10,11)(26,27)/CRV:24.5/rA:28nCCCNCCCCOCCCNNCCCCCCN+OO-CCCCO/rB:s1;s2;s3;s4;s5;s6;s4;d8;s8;d10;s11;d12;s10s13;s14;s15;d16;s17;d18;d15s19;s19;d21;s21;s12;d24;s25;d26;s24s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₂₂N₄O₄
All Atoms:	28
Heavy Atoms:	28
Chiral Atoms:	0

ZAP Information [?]

Total:	7.32595
Area:	598.801
Solvation:	-7.64407
Coulombic:	-43.5421

Bond Count [?]

All:	30
Single:	21
Double:	9
Rotors:	9
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	382.413
H-Bond Donors:	0
H-Bond Acceptors:	5
XLogP:	3.61
LogP (Chemaxon):	3.52

Name Annotations

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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