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Chemical ID: 7212599

CC1(CC(CC([NH2+]1)(C)C)NC(=O)CCn2ccc(n2)[N+](=O)[O-])C

Chemical ID:

7212599

Name [?]:

3-(3-nitropyrazol-1-yl)-N-(2,2,6,6-tetramethyl-4,5-dihydro-3H-pyridin-4-yl)-propanamide

SMILES [?]:

CC1(CC(CC([NH2+]1)(C)C)NC(=O)CCn2ccc(n2)[N+](=O)[O-])C

InChi [?]:

InChI=1/C15H25N5O3/c1-14(2)9-11(10-15(3,4)18-14)16-13(21)6-8-19-7-5-12(17-19)20(22)23/h5,7,11,18H,6,8-10H2,1-4H3,(H,16,21)/p+1

InChi Info:

AuxInfo=1/1/N:1,23,8,9,17,13,16,14,3,5,4,18,11,2,6,10,19,7,15,20,12,21,22/E:(1,2,3,4)(9,10)(14,15)(22,23)/CRV:20.5/rA:23nCCCCCCN+CCNCOCCNCCCNN+OO-C/rB:s1;s2;s3;s4;s5;s2s6;s6;s6;s4;s10;d11;s11;s13;s14;s15;d16;s17;s15d18;s18;d20;s20;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₅H₂₆N₅O₃₊
All Atoms:	49
Heavy Atoms:	23
Chiral Atoms:	0

ZAP Information [?]

Total:	-24.6066
Area:	546.508
Solvation:	-38.2693
Coulombic:	-4.957

Bond Count [?]

All:	24
Single:	20
Double:	4
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	324.399
H-Bond Donors:	3
H-Bond Acceptors:	6
XLogP:	1.93
LogP (Chemaxon):	0.67

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value