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Chemical ID: 5898500

c1ccc(cc1)CN2CCN(CC2)C(=O)c3cc(nn3c4ccc(cc4)[N+](=O)[O-])c5ccco5

Chemical ID:

5898500

Name [?]:

(4-benzylpiperazin-1-yl)-[5-(2-furyl)-2-(4-nitrophenyl)-pyrazol-3-yl]-methanone

SMILES [?]:

c1ccc(cc1)CN2CCN(CC2)C(=O)c3cc(nn3c4ccc(cc4)[N+](=O)[O-])c5ccco5

InChi [?]:

InChI=1/C25H23N5O4/c31-25(28-14-12-27(13-15-28)18-19-5-2-1-3-6-19)23-17-22(24-7-4-16-34-24)26-29(23)20-8-10-21(11-9-20)30(32)33/h1-11,16-17H,12-15,18H2

InChi Info:

AuxInfo=1/0/N:1,2,6,32,3,5,31,22,26,23,25,9,13,10,12,33,17,7,4,21,24,18,16,30,14,19,8,11,20,27,15,28,29,34/E:(2,3)(5,6)(8,9)(10,11)(12,13)(14,15)(32,33)/CRV:30.5/rA:34nCCCCCCCNCCNCCCOCCCNNCCCCCCN+OO-CCCCO/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;s10;s11;s8s12;s11;d14;s14;d16;s17;d18;s16s19;s20;s21;d22;s23;d24;d21s25;s24;d27;s27;s18;d30;s31;d32;s30s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₃N₅O₄
All Atoms:	34
Heavy Atoms:	34
Chiral Atoms:	0

ZAP Information [?]

Total:	8.4588
Area:	688.613
Solvation:	-8.75652
Coulombic:	-48.5165

Bond Count [?]

All:	38
Single:	26
Double:	12
Rotors:	7
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	457.481
H-Bond Donors:	0
H-Bond Acceptors:	6
XLogP:	3.4
LogP (Chemaxon):	3.47

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

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Chemical Mix	Source	External ID	Descriptor	Value