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Chemical ID: 4302605

c1cc(ccc1c2c(c(=O)n([nH]2)c3ccc(cc3)[N+](=O)[O-])C=NCCCN4CCOCC4)[N+](=O)[O-]

Chemical ID:

4302605

Name [?]:

4-(3-morpholinopropyliminomethyl)-2,5-bis(4-nitrophenyl)-1H-pyrazol-3-one

SMILES [?]:

c1cc(ccc1c2c(c(=O)n([nH]2)c3ccc(cc3)[N+](=O)[O-])C=NCCCN4CCOCC4)[N+](=O)[O-]

InChi [?]:

InChI=1/C23H24N6O6/c30-23-21(16-24-10-1-11-26-12-14-35-15-13-26)22(17-2-4-19(5-3-17)28(31)32)25-27(23)18-6-8-20(9-7-18)29(33)34/h2-9,16,25H,1,10-15H2

InChi Info:

AuxInfo=1/0/N:25,1,5,2,4,14,18,15,17,24,26,28,32,29,31,22,6,13,3,16,8,7,9,23,12,27,11,33,19,10,34,35,20,21,30/E:(2,3)(4,5)(6,7)(8,9)(12,13)(14,15)(31,32)(33,34)/CRV:28.5,29.5/rA:35nCCCCCCCCCONNCCCCCCN+OO-CNCCCNCCOCCN+OO-/rB:s1;d2;s3;d4;d1s5;s6;d7;s8;d9;s9;s7s11;s11;s13;d14;s15;d16;d13s17;s16;d19;s19;s8;w22;s23;s24;s25;s26;s27;s28;s29;s30;s27s31;s3;d33;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₂₄N₆O₆
All Atoms:	35
Heavy Atoms:	35
Chiral Atoms:	0

ZAP Information [?]

Total:	2.30957
Area:	730.001
Solvation:	-15.9405
Coulombic:	-63.269

Bond Count [?]

All:	38
Single:	27
Double:	11
Rotors:	9
Chiral:	1
Rigid Segments:	8

Chemical Properties

Molecular Weight:	480.474
H-Bond Donors:	0
H-Bond Acceptors:	10
XLogP:	2.57
LogP (Chemaxon):	2.47

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