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Chemical ID: 4135778
Chemical ID:
4135778
Name [?]:
5-(4-chlorophenyl)-2-phenyl-pyrazole-3-carboxylic acid
SMILES [?]:
c1ccc(cc1)n2c(cc(n2)c3ccc(cc3)Cl)C(=O)O
InChi [?]:
InChI=1/C16H11ClN2O2/c17-12-8-6-11(7-9-12)14-10-15(16(20)21)19(18-14)13-4-2-1-3-5-13/h1-10H,(H,20,21)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,5,13,17,14,16,9,12,15,4,10,8,19,18,11,7,20,21/E:(2,3)(4,5)(6,7)(8,9)(20,21)/rA:21nCCCCCCNCCCNCCCCCCClCOO/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s9;s7d10;s10;s12;d13;s14;d15;d12s16;s15;s8;d19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H11ClN2O2 |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.68017 |
Area: | 481.851 |
Solvation: | -2.36611 |
Coulombic: | -35.6444 |
Bond Count [?]
All: | 23 |
Single: | 14 |
Double: | 9 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 298.724 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 4.27 |
LogP (Chemaxon): | 3.88 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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