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Chemical ID: 7164511

Chemical ID:

7164511

Name [?]:

N-allyl-2-methyl-3-(5-methyl-3-nitro-pyrazol-1-yl)-propanamide

SMILES [?]:

Cc1cc(nn1CC(C)C(=O)NCC=C)[N+](=O)[O-]

InChi [?]:

InChI=1/C11H16N4O3/c1-4-5-12-11(16)8(2)7-14-9(3)6-10(13-14)15(17)18/h4,6,8H,1,5,7H2,2-3H3,(H,12,16)

InChi Info:

AuxInfo=1/1/N:15,9,1,14,13,3,7,8,2,4,10,12,5,6,16,11,17,18/E:(17,18)/CRV:15.5/rA:18cCCCCNNCCCCONCCCN+OO-/rB:s1;d2;s3;d4;s2s5;s6;s7;s8;s8;d10;s10;s12;s13;d14;s4;d16;s16;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₁H₁₆N₄O₃
All Atoms:	34
Heavy Atoms:	18
Chiral Atoms:	1

ZAP Information [?]

Total:	3.58023
Area:	467.47
Solvation:	-8.1065
Coulombic:	-41.0517

Bond Count [?]

All:	18
Single:	13
Double:	5
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	252.27
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	1.16
LogP (Chemaxon):	1.4

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