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Chemical ID: 7212240

Chemical ID:

7212240

Name [?]:

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

SMILES [?]:

CC1CCCN(C1)C(=O)CCn2ccc(n2)[N+](=O)[O-]

InChi [?]:

InChI=1/C12H18N4O3/c1-10-3-2-6-14(9-10)12(17)5-8-15-7-4-11(13-15)16(18)19/h4,7,10H,2-3,5-6,8-9H2,1H3

InChi Info:

AuxInfo=1/0/N:1,4,3,14,10,5,13,11,7,2,15,8,16,6,12,17,9,18,19/E:(18,19)/CRV:16.5/rA:19cCCCCCNCCOCCNCCCNN+OO-/rB:s1;s2;s3;s4;s5;s2s6;s6;d8;s8;s10;s11;s12;d13;s14;s12d15;s15;d17;s17;/rC:;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

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

ZAP Information [?]

Total:	3.56204
Area:	471.967
Solvation:	-8.23713
Coulombic:	-34.7529

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:	1.32
LogP (Chemaxon):	1.45

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