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Chemical ID: 7156050

Chemical ID:

7156050

Name [?]:

1-(2-methyl-1-piperidyl)-3-(4-nitropyrazol-1-yl)-propan-1-one

SMILES [?]:

CC1CCCCN1C(=O)CCn2cc(cn2)[N+](=O)[O-]

InChi [?]:

InChI=1/C12H18N4O3/c1-10-4-2-3-6-15(10)12(17)5-7-14-9-11(8-13-14)16(18)19/h8-10H,2-7H2,1H3

InChi Info:

AuxInfo=1/0/N:1,4,5,3,10,6,11,15,13,2,14,8,16,12,7,17,9,18,19/E:(18,19)/CRV:16.5/rA:19cCCCCCCNCOCCNCCCNN+OO-/rB:s1;s2;s3;s4;s5;s2s6;s7;d8;s8;s10;s11;s12;d13;s14;s12d15;s14;d17;s17;/rC:;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₂H₁₈N₄O₃
All Atoms:	37
Heavy Atoms:	19
Chiral Atoms:	1

ZAP Information [?]

Total:	4.04151
Area:	459.465
Solvation:	-7.44513
Coulombic:	-32.0047

Bond Count [?]

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

Chemical Properties

Molecular Weight:	266.296
H-Bond Donors:	0
H-Bond Acceptors:	5
XLogP:	1.49
LogP (Chemaxon):	0.76

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value