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Chemical ID: 3990669
Chemical ID:
3990669
Name [?]:
1,3-diphenylpyrazole-4-carboxylic acid
SMILES [?]:
c1ccc(cc1)c2c(cn(n2)c3ccccc3)C(=O)O
InChi [?]:
InChI=1/C16H12N2O2/c19-16(20)14-11-18(13-9-5-2-6-10-13)17-15(14)12-7-3-1-4-8-12/h1-11H,(H,19,20)
InChi Info:
AuxInfo=1/1/N:1,15,2,6,14,16,3,5,13,17,9,4,12,8,7,18,11,10,19,20/E:(3,4)(5,6)(7,8)(9,10)(19,20)/rA:20nCCCCCCCCCNNCCCCCCCOO/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s9;d7s10;s10;s12;d13;s14;d15;d12s16;s8;d18;s18;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H12N2O2 |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.75837 |
Area: | 450.266 |
Solvation: | -2.49828 |
Coulombic: | -34.4179 |
Bond Count [?]
All: | 22 |
Single: | 13 |
Double: | 9 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 264.279 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 3.55 |
LogP (Chemaxon): | 3.6 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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