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Chemical ID: 5754827

Chemical ID:

5754827

Name [?]:

1-(4-methylpiperazin-1-yl)-2-(4-nitropyrazol-1-yl)-ethanone

SMILES [?]:

CN1CCN(CC1)C(=O)Cn2cc(cn2)[N+](=O)[O-]

InChi [?]:

InChI=1/C10H15N5O3/c1-12-2-4-13(5-3-12)10(16)8-14-7-9(6-11-14)15(17)18/h6-7H,2-5,8H2,1H3

InChi Info:

AuxInfo=1/0/N:1,3,7,4,6,14,12,10,13,8,15,2,5,11,16,9,17,18/E:(2,3)(4,5)(17,18)/CRV:15.5/rA:18nCNCCNCCCOCNCCCNN+OO-/rB:s1;s2;s3;s4;s5;s2s6;s5;d8;s8;s10;s11;d12;s13;s11d14;s13;d16;s16;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₀H₁₅N₅O₃
All Atoms:	18
Heavy Atoms:	18
Chiral Atoms:	0

ZAP Information [?]

Total:	1.82668
Area:	436.04
Solvation:	-9.07432
Coulombic:	-35.6425

Bond Count [?]

All:	19
Single:	15
Double:	4
Rotors:	4
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	253.258
H-Bond Donors:	0
H-Bond Acceptors:	6
XLogP:	-0.35
LogP (Chemaxon):	-0.75

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