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Chemical ID: 4167846
Chemical ID:
4167846
Name [?]:
5-ethoxy-3-methyl-1-phenyl-pyrazole
SMILES [?]:
CCOc1cc(nn1c2ccccc2)C
InChi [?]:
InChI=1/C12H14N2O/c1-3-15-12-9-10(2)13-14(12)11-7-5-4-6-8-11/h4-9H,3H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,15,2,12,11,13,10,14,5,6,9,4,7,8,3/E:(5,6)(7,8)/rA:15nCCOCCCNNCCCCCCC/rB:s1;s2;s3;d4;s5;d6;s4s7;s8;s9;d10;s11;d12;d9s13;s6;/rC:;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H14N2O |
All Atoms: | 15 |
Heavy Atoms: | 15 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.0543 |
Area: | 390.076 |
Solvation: | -2.69761 |
Coulombic: | -13.6232 |
Bond Count [?]
All: | 16 |
Single: | 11 |
Double: | 5 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 202.252 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 3.14 |
LogP (Chemaxon): | 2.21 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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