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Chemical ID: 4991139

Chemical ID:

4991139

Name [?]:

N-butyl-2-(3,5-dimethyl-4-nitro-pyrazol-1-yl)-acetamide

SMILES [?]:

CCCCNC(=O)Cn1c(c(c(n1)C)[N+](=O)[O-])C

InChi [?]:

InChI=1/C11H18N4O3/c1-4-5-6-12-10(16)7-14-9(3)11(15(17)18)8(2)13-14/h4-7H2,1-3H3,(H,12,16)

InChi Info:

AuxInfo=1/1/N:1,14,18,2,3,4,8,12,10,6,11,5,13,9,15,7,16,17/E:(17,18)/CRV:15.5/rA:18nCCCCNCOCNCCCNCN+OO-C/rB:s1;s2;s3;s4;s5;d6;s6;s8;s9;d10;s11;s9d12;s12;s11;d15;s15;s10;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₁H₁₈N₄O₃
All Atoms:	18
Heavy Atoms:	18
Chiral Atoms:	0

ZAP Information [?]

Total:	4.61877
Area:	471.852
Solvation:	-7.17754
Coulombic:	-38.6491

Bond Count [?]

All:	18
Single:	14
Double:	4
Rotors:	7
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	254.286
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	1.59
LogP (Chemaxon):	0.59

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