1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)-1,3,4-thiadiazol-2-yl]pyrazole-3-carboxylic acid;methyl 1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)-1,3,4-thiadiazol-2-yl]pyrazole-3-carboxylate

C39H28Cl2N8O8S4 — CID 158085140

IUPAC1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)-1,3,4-thiadiazol-2-yl]pyrazole-3-carboxylic acid;methyl 1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)-1,3,4-thiadiazol-2-yl]pyrazole-3-carboxylate
SMILESCOC(=O)c1cc(-c2nnc(-c3cccc(S(C)(=O)=O)c3)s2)n(-c2ccccc2Cl)n1.CS(=O)(=O)c1cccc(-c2nnc(-c3cc(C(=O)O)nn3-c3ccccc3Cl)s2)c1
InChIInChI=1S/C20H15ClN4O4S2.C19H13ClN4O4S2/c1-29-20(26)15-11-17(25(24-15)16-9-4-3-8-14(16)21)19-23-22-18(30-19)12-6-5-7-13(10-12)31(2,27)28;1-30(27,28)12-6-4-5-11(9-12)17-21-22-18(29-17)16-10-14(19(25)26)23-24(16)15-8-3-2-7-13(15)20/h3-11H,1-2H3;2-10H,1H3,(H,25,26)
InChIKeyFNKQZRNKZVRWSV-UHFFFAOYSA-N
MW935.87 g/mol
LogP7.71
Rot. Bonds10

About 1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)-1,3,4-thiadiazol-2-yl]pyrazole-3-carboxylic acid;methyl 1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)-1,3,4-thiadiazol-2-yl]pyrazole-3-carboxylate

1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)-1,3,4-thiadiazol-2-yl]pyrazole-3-carboxylic acid;methyl 1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)-1,3,4-thiadiazol-2-yl]pyrazole-3-carboxylate (PubChem CID 158085140) has the molecular formula C39H28Cl2N8O8S4 and a molecular weight of 935.87 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)-1,3,4-thiadiazol-2-yl]pyrazole-3-carboxylic acid;methyl 1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)-1,3,4-thiadiazol-2-yl]pyrazole-3-carboxylate.

Molecular Properties

Compound Name1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)-1,3,4-thiadiazol-2-yl]pyrazole-3-carboxylic acid;methyl 1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)-1,3,4-thiadiazol-2-yl]pyrazole-3-carboxylate
PubChem CID158085140
Molecular FormulaC39H28Cl2N8O8S4
Molecular Weight935.87 g/mol
Exact Mass934.03
IUPAC Name1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)-1,3,4-thiadiazol-2-yl]pyrazole-3-carboxylic acid;methyl 1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)-1,3,4-thiadiazol-2-yl]pyrazole-3-carboxylate
SMILESCOC(=O)c1cc(-c2nnc(-c3cccc(S(C)(=O)=O)c3)s2)n(-c2ccccc2Cl)n1.CS(=O)(=O)c1cccc(-c2nnc(-c3cc(C(=O)O)nn3-c3ccccc3Cl)s2)c1
InChIInChI=1S/C20H15ClN4O4S2.C19H13ClN4O4S2/c1-29-20(26)15-11-17(25(24-15)16-9-4-3-8-14(16)21)19-23-22-18(30-19)12-6-5-7-13(10-12)31(2,27)28;1-30(27,28)12-6-4-5-11(9-12)17-21-22-18(29-17)16-10-14(19(25)26)23-24(16)15-8-3-2-7-13(15)20/h3-11H,1-2H3;2-10H,1H3,(H,25,26)
InChIKeyFNKQZRNKZVRWSV-UHFFFAOYSA-N
XLogP7.71
TPSA219.08 Ų
H-Bond Donors1
H-Bond Acceptors17
Rotatable Bonds10
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500935.87
LogP ≤ 57.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1017

Analyze 1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)-1,3,4-thiadiazol-2-yl]pyrazole-3-carboxylic acid;methyl 1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)-1,3,4-thiadiazol-2-yl]pyrazole-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)-1,3,4-thiadiazol-2-yl]pyrazole-3-carboxylic acid;methyl 1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)-1,3,4-thiadiazol-2-yl]pyrazole-3-carboxylate?
The IUPAC name of 1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)-1,3,4-thiadiazol-2-yl]pyrazole-3-carboxylic acid;methyl 1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)-1,3,4-thiadiazol-2-yl]pyrazole-3-carboxylate (CID 158085140) is 1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)-1,3,4-thiadiazol-2-yl]pyrazole-3-carboxylic acid;methyl 1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)-1,3,4-thiadiazol-2-yl]pyrazole-3-carboxylate.
What is the SMILES notation for 1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)-1,3,4-thiadiazol-2-yl]pyrazole-3-carboxylic acid;methyl 1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)-1,3,4-thiadiazol-2-yl]pyrazole-3-carboxylate?
The canonical SMILES for 1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)-1,3,4-thiadiazol-2-yl]pyrazole-3-carboxylic acid;methyl 1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)-1,3,4-thiadiazol-2-yl]pyrazole-3-carboxylate is COC(=O)c1cc(-c2nnc(-c3cccc(S(C)(=O)=O)c3)s2)n(-c2ccccc2Cl)n1.CS(=O)(=O)c1cccc(-c2nnc(-c3cc(C(=O)O)nn3-c3ccccc3Cl)s2)c1.
What is the InChIKey of 1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)-1,3,4-thiadiazol-2-yl]pyrazole-3-carboxylic acid;methyl 1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)-1,3,4-thiadiazol-2-yl]pyrazole-3-carboxylate?
The InChIKey is FNKQZRNKZVRWSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClN4O4S2.C19H13ClN4O4S2/c1-29-20(26)15-11-17(25(24-15)16-9-4-3-8-14(16)21)19-23-22-18(30-19)12-6-5-7-13(10-12)31(2,27)28;1-30(27,28)12-6-4-5-11(9-12)17-21-22-18(29-17)16-10-14(19(25)26)23-24(16)15-8-3-2-7-13(15)20/h3-11H,1-2H3;2-10H,1H3,(H,25,26).
What are the key properties of 1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)-1,3,4-thiadiazol-2-yl]pyrazole-3-carboxylic acid;methyl 1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)-1,3,4-thiadiazol-2-yl]pyrazole-3-carboxylate?
1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)-1,3,4-thiadiazol-2-yl]pyrazole-3-carboxylic acid;methyl 1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)-1,3,4-thiadiazol-2-yl]pyrazole-3-carboxylate has a molecular weight of 935.87 g/mol, XLogP of 7.71, 10 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)-1,3,4-thiadiazol-2-yl]pyrazole-3-carboxylic acid;methyl 1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)-1,3,4-thiadiazol-2-yl]pyrazole-3-carboxylate is sourced from PubChem (CID 158085140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).