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Chemical ID: 4665931
Chemical ID:
4665931
Name [?]:
4-(3,5-dimethylpyrazol-1-yl)-1-(p-tolyl)but-3-en-1-ol
SMILES [?]:
Cc1ccc(cc1)C(CC=Cn2c(cc(n2)C)C)O
InChi [?]:
InChI=1/C16H20N2O/c1-12-6-8-15(9-7-12)16(19)5-4-10-18-14(3)11-13(2)17-18/h4,6-11,16,19H,5H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,17,18,10,9,3,7,4,6,11,14,2,15,13,5,8,16,12,19/E:(6,7)(8,9)/rA:19cCCCCCCCCCCCNCCCNCCO/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;s9;w10;s11;s12;d13;s14;s12d15;s15;s13;s8;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H20N2O |
All Atoms: | 19 |
Heavy Atoms: | 19 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 8.85504 |
Area: | 472.382 |
Solvation: | -2.95451 |
Coulombic: | -21.6395 |
Bond Count [?]
All: | 20 |
Single: | 14 |
Double: | 6 |
Rotors: | 4 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 256.343 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 1 |
XLogP: | 3.11 |
LogP (Chemaxon): | 3.01 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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