Chemical ID: 7968203

Cn1c(cc(n1)C(=O)O)c2ccc(cc2)Cl
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

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Descriptor Annotations

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