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Chemical ID: 7100322
Chemical ID:
7100322
Name [?]:
5-(4-chlorophenyl)-3-methyl-1-phenyl-pyrazole-4-carboxylic acid
SMILES [?]:
Cc1c(c(n(n1)c2ccccc2)c3ccc(cc3)Cl)C(=O)O
InChi [?]:
InChI=1/C17H13ClN2O2/c1-11-15(17(21)22)16(12-7-9-13(18)10-8-12)20(19-11)14-5-3-2-4-6-14/h2-10H,1H3,(H,21,22)
InChi Info:
AuxInfo=1/1/N:1,10,9,11,8,12,14,18,15,17,2,13,16,7,3,4,20,19,6,5,21,22/E:(3,4)(5,6)(7,8)(9,10)(21,22)/rA:22nCCCCNNCCCCCCCCCCCCClCOO/rB:s1;s2;d3;s4;d2s5;s5;s7;d8;s9;d10;d7s11;s4;s13;d14;s15;d16;d13s17;s16;s3;d20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H13ClN2O2 |
All Atoms: | 35 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.95976 |
Area: | 491.795 |
Solvation: | -2.33511 |
Coulombic: | -34.4452 |
Bond Count [?]
All: | 24 |
Single: | 15 |
Double: | 9 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 312.75 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 4.41 |
LogP (Chemaxon): | 3.43 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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