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Chemical ID: 7161506

CCOC(=O)N1CCN(CC1)C(=O)Cn2c(cc(n2)[N+](=O)[O-])C

Chemical ID:

7161506

Name [?]:

ethyl 4-[2-(5-methyl-3-nitro-pyrazol-1-yl)acetyl]piperazine-1-carboxylate

SMILES [?]:

CCOC(=O)N1CCN(CC1)C(=O)Cn2c(cc(n2)[N+](=O)[O-])C

InChi [?]:

InChI=1/C13H19N5O5/c1-3-23-13(20)16-6-4-15(5-7-16)12(19)9-17-10(2)8-11(14-17)18(21)22/h8H,3-7,9H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,23,2,8,10,7,11,17,14,16,18,12,4,19,9,6,15,20,13,5,21,22,3/E:(4,5)(6,7)(21,22)/CRV:18.5/rA:23nCCOCONCCNCCCOCNCCCNN+OO-C/rB:s1;s2;s3;d4;s4;s6;s7;s8;s9;s6s10;s9;d12;s12;s14;s15;d16;s17;s15d18;s18;d20;s20;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₃H₁₉N₅O₅
All Atoms:	42
Heavy Atoms:	23
Chiral Atoms:	0

ZAP Information [?]

Total:	3.72978
Area:	540.957
Solvation:	-9.79414
Coulombic:	-62.9076

Bond Count [?]

All:	24
Single:	19
Double:	5
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	325.321
H-Bond Donors:	0
H-Bond Acceptors:	8
XLogP:	0.27
LogP (Chemaxon):	0.23

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