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Chemical ID: 7444144
Chemical ID:
7444144
Name [?]:
3,5-dimethyl-1-(m-tolylmethyl)-4-nitro-pyrazole
SMILES [?]:
Cc1cccc(c1)Cn2c(c(c(n2)C)[N+](=O)[O-])C
InChi [?]:
InChI=1/C13H15N3O2/c1-9-5-4-6-12(7-9)8-15-11(3)13(16(17)18)10(2)14-15/h4-7H,8H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,14,18,4,3,5,7,8,2,12,10,6,11,13,9,15,16,17/E:(17,18)/CRV:16.5/rA:18nCCCCCCCCNCCCNCN+OO-C/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;s9;d10;s11;s9d12;s12;s11;d15;s15;s10;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H15N3O2 |
All Atoms: | 33 |
Heavy Atoms: | 18 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 4.74906 |
Area: | 435.704 |
Solvation: | -6.14355 |
Coulombic: | -19.4973 |
Bond Count [?]
All: | 19 |
Single: | 13 |
Double: | 6 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 245.277 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 3.22 |
LogP (Chemaxon): | 2.7 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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