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Chemical ID: 7968203
Chemical ID:
7968203
Name [?]:
5-(4-chlorophenyl)-1-methyl-pyrazole-3-carboxylic acid
SMILES [?]:
Cn1c(cc(n1)C(=O)O)c2ccc(cc2)Cl
InChi [?]:
InChI=1/C11H9ClN2O2/c1-14-10(6-9(13-14)11(15)16)7-2-4-8(12)5-3-7/h2-6H,1H3,(H,15,16)
InChi Info:
AuxInfo=1/1/N:1,11,15,12,14,4,10,13,5,3,7,16,6,2,8,9/E:(2,3)(4,5)(15,16)/rA:16nCNCCCNCOOCCCCCCCl/rB:s1;s2;d3;s4;s2d5;s5;d7;s7;s3;s10;d11;s12;d13;d10s14;s13;/rC:.5731,1.4009,-.0679;.2625,-.0304,-.0323;-.0899,-.7816,-1.1146;-.2935,-2.0552,-.6627;-.0435,-2.0058,.7264;.2872,-.7638,1.022;-.1313,-3.1362,1.6717;-.4447,-4.2397,1.2716;.1361,-2.9442,2.9781;-.226,-.3084,-2.5104;.4193,.8585,-2.92;.2893,1.2947,-4.2224;-.4803,.5767,-5.1221;-1.1234,-.582,-4.7208;-.9953,-1.0308,-3.4226;-.6399,1.1317,-6.7592;
Chemical Details
Atom Count
Formula: | C12H15NO3 |
All Atoms: | 25 |
Heavy Atoms: | 16 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.73842 |
Area: | 408.629 |
Solvation: | -2.4773 |
Coulombic: | -33.7712 |
Bond Count [?]
All: | 26 |
Single: | 20 |
Double: | 6 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 236.654 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 2.7 |
LogP (Chemaxon): | 2.2 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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