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Chemical ID: 4741203
Chemical ID:
4741203
Name [?]:
(5-methyl-2-phenyl-pyrazol-3-yl) benzoate
SMILES [?]:
Cc1cc(n(n1)c2ccccc2)OC(=O)c3ccccc3
InChi [?]:
InChI=1/C17H14N2O2/c1-13-12-16(19(18-13)15-10-6-3-7-11-15)21-17(20)14-8-4-2-5-9-14/h2-12H,1H3
InChi Info:
AuxInfo=1/0/N:1,19,10,18,20,9,11,17,21,8,12,3,2,16,7,4,14,6,5,15,13/E:(4,5)(6,7)(8,9)(10,11)/rA:21nCCCCNNCCCCCCOCOCCCCCC/rB:s1;s2;d3;s4;d2s5;s5;s7;d8;s9;d10;d7s11;s4;s13;d14;s14;s16;d17;s18;d19;d16s20;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H14N2O2 |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.97301 |
Area: | 472.342 |
Solvation: | -1.83554 |
Coulombic: | -27.9688 |
Bond Count [?]
All: | 23 |
Single: | 14 |
Double: | 9 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 278.305 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 4.3 |
LogP (Chemaxon): | 3.34 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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