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Chemical ID: 3999236
Chemical ID:
3999236
Name [?]:
4-(chloromethyl)-1,3-diphenyl-pyrazole
SMILES [?]:
c1ccc(cc1)c2c(cn(n2)c3ccccc3)CCl
InChi [?]:
InChI=1/C16H13ClN2/c17-11-14-12-19(15-9-5-2-6-10-15)18-16(14)13-7-3-1-4-8-13/h1-10,12H,11H2
InChi Info:
AuxInfo=1/0/N:1,15,2,6,14,16,3,5,13,17,18,9,4,8,12,7,19,11,10/E:(3,4)(5,6)(7,8)(9,10)/rA:19nCCCCCCCCCNNCCCCCCCCl/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s9;d7s10;s10;s12;d13;s14;d15;d12s16;s8;s18;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H13ClN2 |
All Atoms: | 19 |
Heavy Atoms: | 19 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.2919 |
Area: | 455.886 |
Solvation: | -2.10525 |
Coulombic: | -7.87478 |
Bond Count [?]
All: | 21 |
Single: | 13 |
Double: | 8 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 268.741 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 0 |
XLogP: | 4.4 |
LogP (Chemaxon): | 4.7 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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