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Chemical ID: 5898722

c1cc(cc(c1)[N+](=O)[O-])n2c(cc(n2)c3ccco3)C(=O)N4CCCC4

Chemical ID:

5898722

Name [?]:

[5-(2-furyl)-2-(3-nitrophenyl)-pyrazol-3-yl]-pyrrolidin-1-yl-methanone

SMILES [?]:

c1cc(cc(c1)[N+](=O)[O-])n2c(cc(n2)c3ccco3)C(=O)N4CCCC4

InChi [?]:

InChI=1/C18H16N4O4/c23-18(20-8-1-2-9-20)16-12-15(17-7-4-10-26-17)19-21(16)13-5-3-6-14(11-13)22(24)25/h3-7,10-12H,1-2,8-9H2

InChi Info:

AuxInfo=1/0/N:24,25,1,17,2,6,16,23,26,18,4,12,3,5,13,11,15,20,14,22,10,7,21,8,9,19/E:(1,2)(8,9)(24,25)/CRV:22.5/rA:26nCCCCCCN+OO-NCCCNCCCCOCONCCCC/rB:s1;d2;s3;d4;d1s5;s5;d7;s7;s3;s10;d11;s12;s10d13;s13;d15;s16;d17;s15s18;s11;d20;s20;s22;s23;s24;s22s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₁₆N₄O₄
All Atoms:	26
Heavy Atoms:	26
Chiral Atoms:	0

ZAP Information [?]

Total:	6.00803
Area:	551.403
Solvation:	-7.77705
Coulombic:	-42.3354

Bond Count [?]

All:	29
Single:	20
Double:	9
Rotors:	5
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	352.344
H-Bond Donors:	0
H-Bond Acceptors:	5
XLogP:	2.56
LogP (Chemaxon):	2.22

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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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