methyl (2S)-1-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]pyrrolidine-2-carboxylate

C27H26ClN3O4S2 — CID 59633433

About methyl (2S)-1-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]pyrrolidine-2-carboxylate

methyl (2S)-1-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]pyrrolidine-2-carboxylate (PubChem CID 59633433) has the molecular formula C27H26ClN3O4S2 and a molecular weight of 556.11 g/mol. Its IUPAC name is methyl (2S)-1-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]pyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: methyl (2S)-1-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]pyrrolidine-2-carboxylate
• PubChem CID: 59633433
• Molecular Formula: C27H26ClN3O4S2
• Molecular Weight: 556.11 g/mol
• Exact Mass: 555.11
• IUPAC Name: methyl (2S)-1-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]pyrrolidine-2-carboxylate
• SMILES: COC(=O)[C@@H]1CCCN1Cc1cc(-c2ccc(-c3cccc(S(C)(=O)=O)c3)s2)n(-c2ccccc2Cl)n1
• InChI: InChI=1S/C27H26ClN3O4S2/c1-35-27(32)23-11-6-14-30(23)17-19-16-24(31(29-19)22-10-4-3-9-21(22)28)26-13-12-25(36-26)18-7-5-8-20(15-18)37(2,33)34/h3-5,7-10,12-13,15-16,23H,6,11,14,17H2,1-2H3/t23-/m0/s1
• InChIKey: SAHBHTFAKXNHSY-QHCPKHFHSA-N
• XLogP: 5.46
• TPSA: 81.50 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.11
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]pyrrolidine-2-carboxylate?

The IUPAC name of methyl (2S)-1-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]pyrrolidine-2-carboxylate (CID 59633433) is methyl (2S)-1-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]pyrrolidine-2-carboxylate.

What is the SMILES notation for methyl (2S)-1-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]pyrrolidine-2-carboxylate?

The canonical SMILES for methyl (2S)-1-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]pyrrolidine-2-carboxylate is COC(=O)[C@@H]1CCCN1Cc1cc(-c2ccc(-c3cccc(S(C)(=O)=O)c3)s2)n(-c2ccccc2Cl)n1.

What is the InChIKey of methyl (2S)-1-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]pyrrolidine-2-carboxylate?

The InChIKey is SAHBHTFAKXNHSY-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H26ClN3O4S2/c1-35-27(32)23-11-6-14-30(23)17-19-16-24(31(29-19)22-10-4-3-9-21(22)28)26-13-12-25(36-26)18-7-5-8-20(15-18)37(2,33)34/h3-5,7-10,12-13,15-16,23H,6,11,14,17H2,1-2H3/t23-/m0/s1.

What are the key properties of methyl (2S)-1-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]pyrrolidine-2-carboxylate?

methyl (2S)-1-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]pyrrolidine-2-carboxylate has a molecular weight of 556.11 g/mol, XLogP of 5.46, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-1-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 59633433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).