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Chemical ID: 7968362
Chemical ID:
7968362
Name [?]:
2-(4-chlorophenyl)-5-(4-methoxyphenyl)-pyrazole-3-carboxylic acid
SMILES [?]:
COc1ccc(cc1)c2cc(n(n2)c3ccc(cc3)Cl)C(=O)O
InChi [?]:
InChI=1/C17H13ClN2O3/c1-23-14-8-2-11(3-9-14)15-10-16(17(21)22)20(19-15)13-6-4-12(18)5-7-13/h2-10H,1H3,(H,21,22)
InChi Info:
AuxInfo=1/1/N:1,5,7,16,18,15,19,4,8,10,6,17,14,3,9,11,21,20,13,12,22,23,2/E:(2,3)(4,5)(6,7)(8,9)(21,22)/rA:23nCOCCCCCCCCCNNCCCCCCClCOO/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s11;d9s12;s12;s14;d15;s16;d17;d14s18;s17;s11;d21;s21;/rC:.149,1.0762,-.3295;.0691,-.3322,-.5576;-1.2396,-.6764,-.4341;-2.1871,.2956,-.1433;-3.5162,-.0509,-.0175;-3.9076,-1.3781,-.1829;-2.9542,-2.3516,-.4752;-1.6273,-1.9984,-.6047;-5.3368,-1.7541,-.0476;-5.8714,-3.0483,-.1821;-7.2313,-2.9052,.027;-7.4474,-1.5747,.27;-6.3333,-.9372,.2257;-8.6949,-.997,.5326;-9.5583,-1.5905,1.4447;-10.7883,-1.0182,1.7023;-11.1614,.1454,1.0523;-10.3033,.7385,.1427;-9.0695,.1739,-.114;-12.7087,.8618,1.3781;-8.2437,-3.9697,-.0057;-7.9014,-5.1308,-.1169;-9.5522,-3.6587,.0877;
Chemical Details
Atom Count
Formula: | C25H28N4O2S2 |
All Atoms: | 36 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.36257 |
Area: | 521.95 |
Solvation: | -3.68618 |
Coulombic: | -41.782 |
Bond Count [?]
All: | 38 |
Single: | 29 |
Double: | 9 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 328.75 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 4.19 |
LogP (Chemaxon): | 3.63 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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