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Chemical ID: 7117029
Chemical ID:
7117029
Name [?]:
5-methyl-1,3-diphenyl-pyrazole-4-carboxylate
SMILES [?]:
Cc1c(c(nn1c2ccccc2)c3ccccc3)C(=O)[O-]
InChi [?]:
InChI=1/C17H14N2O2/c1-12-15(17(20)21)16(13-8-4-2-5-9-13)18-19(12)14-10-6-3-7-11-14/h2-11H,1H3,(H,20,21)/p-1
InChi Info:
AuxInfo=1/1/N:1,16,10,15,17,9,11,14,18,8,12,2,13,7,3,4,19,5,6,20,21/E:(4,5)(6,7)(8,9)(10,11)(20,21)/rA:21nCCCCNNCCCCCCCCCCCCCOO-/rB:s1;d2;s3;d4;s2s5;s6;s7;d8;s9;d10;d7s11;s4;s13;d14;s15;d16;d13s17;s3;d19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H13N2O2- |
All Atoms: | 34 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -29.4649 |
Area: | 458.132 |
Solvation: | -40.9182 |
Coulombic: | -9.73171 |
Bond Count [?]
All: | 23 |
Single: | 14 |
Double: | 9 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 277.297 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 3.31 |
LogP (Chemaxon): | 3.5 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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