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Chemical ID: 7245497
Chemical ID:
7245497
Name [?]:
1-[4-(chloromethyl)phenyl]-3,5-dimethyl-pyrazole
SMILES [?]:
Cc1cc(n(n1)c2ccc(cc2)CCl)C
InChi [?]:
InChI=1/C12H13ClN2/c1-9-7-10(2)15(14-9)12-5-3-11(8-13)4-6-12/h3-7H,8H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,15,9,11,8,12,3,13,2,4,10,7,14,6,5/E:(3,4)(5,6)/rA:15nCCCCNNCCCCCCCClC/rB:s1;s2;d3;s4;d2s5;s5;s7;d8;s9;d10;d7s11;s10;s13;s4;/rC:;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H13ClN2 |
All Atoms: | 28 |
Heavy Atoms: | 15 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.0191 |
Area: | 404.814 |
Solvation: | -2.10124 |
Coulombic: | -4.80224 |
Bond Count [?]
All: | 16 |
Single: | 11 |
Double: | 5 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 220.698 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 0 |
XLogP: | 3.01 |
LogP (Chemaxon): | 2.8 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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