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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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Experimental Annotations
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Descriptor Annotations
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