1-O-tert-butyl 3-O-methyl 4-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]piperazine-1,3-dicarboxylate

C32H35ClN4O6S2 — CID 59632775

About 1-O-tert-butyl 3-O-methyl 4-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]piperazine-1,3-dicarboxylate

1-O-tert-butyl 3-O-methyl 4-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]piperazine-1,3-dicarboxylate (PubChem CID 59632775) has the molecular formula C32H35ClN4O6S2 and a molecular weight of 671.24 g/mol. Its IUPAC name is 1-O-tert-butyl 3-O-methyl 4-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]piperazine-1,3-dicarboxylate.

Molecular Properties

• Compound Name: 1-O-tert-butyl 3-O-methyl 4-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]piperazine-1,3-dicarboxylate
• PubChem CID: 59632775
• Molecular Formula: C32H35ClN4O6S2
• Molecular Weight: 671.24 g/mol
• Exact Mass: 670.17
• IUPAC Name: 1-O-tert-butyl 3-O-methyl 4-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]piperazine-1,3-dicarboxylate
• SMILES: COC(=O)C1CN(C(=O)OC(C)(C)C)CCN1Cc1cc(-c2ccc(-c3cccc(S(C)(=O)=O)c3)s2)n(-c2ccccc2Cl)n1
• InChI: InChI=1S/C32H35ClN4O6S2/c1-32(2,3)43-31(39)36-16-15-35(27(20-36)30(38)42-4)19-22-18-26(37(34-22)25-12-7-6-11-24(25)33)29-14-13-28(44-29)21-9-8-10-23(17-21)45(5,40)41/h6-14,17-18,27H,15-16,19-20H2,1-5H3
• InChIKey: WKPKYRZONPOBNA-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 111.04 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.24
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 3-O-methyl 4-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]piperazine-1,3-dicarboxylate?

The IUPAC name of 1-O-tert-butyl 3-O-methyl 4-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]piperazine-1,3-dicarboxylate (CID 59632775) is 1-O-tert-butyl 3-O-methyl 4-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]piperazine-1,3-dicarboxylate.

What is the SMILES notation for 1-O-tert-butyl 3-O-methyl 4-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]piperazine-1,3-dicarboxylate?

The canonical SMILES for 1-O-tert-butyl 3-O-methyl 4-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]piperazine-1,3-dicarboxylate is COC(=O)C1CN(C(=O)OC(C)(C)C)CCN1Cc1cc(-c2ccc(-c3cccc(S(C)(=O)=O)c3)s2)n(-c2ccccc2Cl)n1.

What is the InChIKey of 1-O-tert-butyl 3-O-methyl 4-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]piperazine-1,3-dicarboxylate?

The InChIKey is WKPKYRZONPOBNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35ClN4O6S2/c1-32(2,3)43-31(39)36-16-15-35(27(20-36)30(38)42-4)19-22-18-26(37(34-22)25-12-7-6-11-24(25)33)29-14-13-28(44-29)21-9-8-10-23(17-21)45(5,40)41/h6-14,17-18,27H,15-16,19-20H2,1-5H3.

What are the key properties of 1-O-tert-butyl 3-O-methyl 4-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]piperazine-1,3-dicarboxylate?

1-O-tert-butyl 3-O-methyl 4-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]piperazine-1,3-dicarboxylate has a molecular weight of 671.24 g/mol, XLogP of 5.92, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-tert-butyl 3-O-methyl 4-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]piperazine-1,3-dicarboxylate is sourced from PubChem (CID 59632775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).