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Chemical ID: 4135805
Chemical ID:
4135805
Name [?]:
2-(4-chlorophenyl)-5-(4-fluorophenyl)-pyrazole-3-carboxylic acid
SMILES [?]:
c1cc(ccc1c2cc(n(n2)c3ccc(cc3)Cl)C(=O)O)F
InChi [?]:
InChI=1/C16H10ClFN2O2/c17-11-3-7-13(8-4-11)20-15(16(21)22)9-14(19-20)10-1-5-12(18)6-2-10/h1-9H,(H,21,22)
InChi Info:
AuxInfo=1/1/N:1,5,14,16,2,4,13,17,8,6,15,3,12,7,9,19,18,22,11,10,20,21/E:(1,2)(3,4)(5,6)(7,8)(21,22)/rA:22nCCCCCCCCCNNCCCCCCClCOOF/rB:s1;d2;s3;d4;d1s5;s6;s7;d8;s9;d7s10;s10;s12;d13;s14;d15;d12s16;s15;s9;d19;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H10ClFN2O2 |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.05353 |
Area: | 490.746 |
Solvation: | -3.21511 |
Coulombic: | -38.442 |
Bond Count [?]
All: | 24 |
Single: | 15 |
Double: | 9 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 316.714 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 4.43 |
LogP (Chemaxon): | 4.02 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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