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Chemical ID: 4378484
Chemical ID:
4378484
Name [?]:
1-(2-cyanoethyl)-3-(p-tolyl)pyrazole-4-carbonitrile
SMILES [?]:
Cc1ccc(cc1)c2c(cn(n2)CCC#N)C#N
InChi [?]:
InChI=1/C14H12N4/c1-11-3-5-12(6-4-11)14-13(9-16)10-18(17-14)8-2-7-15/h3-6,10H,2,8H2,1H3
InChi Info:
AuxInfo=1/0/N:1,14,3,7,4,6,15,13,17,10,2,5,9,8,16,18,12,11/E:(3,4)(5,6)/rA:18nCCCCCCCCCCNNCCCNCN/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;d9;s10;d8s11;s11;s13;s14;t15;s9;t17;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H12N4 |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.97031 |
Area: | 457.39 |
Solvation: | -2.46445 |
Coulombic: | -11.0208 |
Bond Count [?]
All: | 19 |
Single: | 12 |
Double: | 5 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 236.272 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 2.18 |
LogP (Chemaxon): | 2.75 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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