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Chemical ID: 7156844

Chemical ID:

7156844

Name [?]:

N-cyclohexyl-3-(3-nitropyrazol-1-yl)-propanamide

SMILES [?]:

c1cn(nc1[N+](=O)[O-])CCC(=O)NC2CCCCC2

InChi [?]:

InChI=1/C12H18N4O3/c17-12(13-10-4-2-1-3-5-10)7-9-15-8-6-11(14-15)16(18)19/h6,8,10H,1-5,7,9H2,(H,13,17)

InChi Info:

AuxInfo=1/1/N:17,16,18,15,19,1,10,2,9,14,5,11,13,4,3,6,12,7,8/E:(2,3)(4,5)(18,19)/CRV:16.5/rA:19nCCNNCN+OO-CCCONCCCCCC/rB:d1;s2;s3;s1d4;s5;d6;s6;s3;s9;s10;d11;s11;s13;s14;s15;s16;s17;s14s18;/rC:;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₂H₁₈N₄O₃
All Atoms:	37
Heavy Atoms:	19
Chiral Atoms:	0

ZAP Information [?]

Total:	5.15139
Area:	476.129
Solvation:	-6.75182
Coulombic:	-41.4549

Bond Count [?]

All:	20
Single:	16
Double:	4
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	266.296
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	1.85
LogP (Chemaxon):	1.66

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