ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 6290976

Chemical ID:

6290976

Name [?]:

1-(2,5-dimethyl-4-nitro-pyrazol-3-yl)piperidine

SMILES [?]:

Cc1c(c(n(n1)C)N2CCCCC2)[N+](=O)[O-]

InChi [?]:

InChI=1/C10H16N4O2/c1-8-9(14(15)16)10(12(2)11-8)13-6-4-3-5-7-13/h3-7H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,7,11,10,12,9,13,2,3,4,6,5,8,14,15,16/E:(4,5)(6,7)(15,16)/CRV:14.5/rA:16nCCCCNNCNCCCCCN+OO-/rB:s1;s2;d3;s4;d2s5;s5;s4;s8;s9;s10;s11;s8s12;s3;d14;s14;/rC:;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₀H₁₆N₄O₂
All Atoms:	16
Heavy Atoms:	16
Chiral Atoms:	0

ZAP Information [?]

Total:	4.22839
Area:	382.428
Solvation:	-5.33231
Coulombic:	-27.2258

Bond Count [?]

All:	17
Single:	14
Double:	3
Rotors:	2
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	224.26
H-Bond Donors:	0
H-Bond Acceptors:	4
XLogP:	2.4
LogP (Chemaxon):	1.37

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value