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Chemical ID: 3999160
Chemical ID:
3999160
Name [?]:
3-phenyl-1-(p-tolyl)pyrazole-4-carboxylic acid
SMILES [?]:
Cc1ccc(cc1)n2cc(c(n2)c3ccccc3)C(=O)O
InChi [?]:
InChI=1/C17H14N2O2/c1-12-7-9-14(10-8-12)19-11-15(17(20)21)16(18-19)13-5-3-2-4-6-13/h2-11H,1H3,(H,20,21)
InChi Info:
AuxInfo=1/1/N:1,16,15,17,14,18,3,7,4,6,9,2,13,5,10,11,19,12,8,20,21/E:(3,4)(5,6)(7,8)(9,10)(20,21)/rA:21nCCCCCCCNCCCNCCCCCCCOO/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;d9;s10;s8d11;s11;s13;d14;s15;d16;d13s17;s10;d19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H14N2O2 |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.31765 |
Area: | 473.178 |
Solvation: | -2.51181 |
Coulombic: | -34.1682 |
Bond Count [?]
All: | 23 |
Single: | 14 |
Double: | 9 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 278.305 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 3.99 |
LogP (Chemaxon): | 4.07 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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