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Chemical ID: 7148882
Chemical ID:
7148882
Name [?]:
1-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethyl-4-nitro-pyrazole
SMILES [?]:
Cc1c(c(n(n1)Cc2ccc(c(c2)OC)OC)C)[N+](=O)[O-]
InChi [?]:
InChI=1/C14H17N3O4/c1-9-14(17(18)19)10(2)16(15-9)8-11-5-6-12(20-3)13(7-11)21-4/h5-7H,8H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,18,17,15,9,10,13,7,2,4,8,11,12,3,6,5,19,20,21,16,14/E:(18,19)/CRV:17.5/rA:21nCCCCNNCCCCCCCOCOCCN+OO-/rB:s1;s2;d3;s4;d2s5;s5;s7;s8;d9;s10;d11;d8s12;s12;s14;s11;s16;s4;s3;d19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H17N3O4 |
All Atoms: | 38 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 2.36567 |
Area: | 486.716 |
Solvation: | -9.80222 |
Coulombic: | -31.8942 |
Bond Count [?]
All: | 22 |
Single: | 16 |
Double: | 6 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 291.303 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 2.34 |
LogP (Chemaxon): | 1.73 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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