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Chemical ID: 7165152
Chemical ID:
7165152
Name [?]:
5-methyl-1-(1-naphthylmethyl)-3-nitro-pyrazole
SMILES [?]:
Cc1cc(nn1Cc2cccc3c2cccc3)[N+](=O)[O-]
InChi [?]:
InChI=1/C15H13N3O2/c1-11-9-15(18(19)20)16-17(11)10-13-7-4-6-12-5-2-3-8-14(12)13/h2-9H,10H2,1H3
InChi Info:
AuxInfo=1/0/N:1,16,15,10,17,11,9,14,3,7,2,12,8,13,4,5,6,18,19,20/E:(19,20)/CRV:18.5/rA:20nCCCCNNCCCCCCCCCCCN+OO-/rB:s1;d2;s3;d4;s2s5;s6;s7;s8;d9;s10;d11;d8s12;s13;d14;s15;s12d16;s4;d18;s18;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H13N3O2 |
All Atoms: | 33 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 3.47956 |
Area: | 441.65 |
Solvation: | -7.5617 |
Coulombic: | -21.6302 |
Bond Count [?]
All: | 22 |
Single: | 14 |
Double: | 8 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 267.283 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 3.9 |
LogP (Chemaxon): | 3.77 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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