1-[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazole-3-carbonyl]piperidine-3-carboxylic acid

C27H24ClN3O5S2 — CID 59632400

About 1-[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazole-3-carbonyl]piperidine-3-carboxylic acid

1-[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazole-3-carbonyl]piperidine-3-carboxylic acid (PubChem CID 59632400) has the molecular formula C27H24ClN3O5S2 and a molecular weight of 570.09 g/mol. Its IUPAC name is 1-[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazole-3-carbonyl]piperidine-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazole-3-carbonyl]piperidine-3-carboxylic acid
• PubChem CID: 59632400
• Molecular Formula: C27H24ClN3O5S2
• Molecular Weight: 570.09 g/mol
• Exact Mass: 569.08
• IUPAC Name: 1-[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazole-3-carbonyl]piperidine-3-carboxylic acid
• SMILES: CS(=O)(=O)c1cccc(-c2ccc(-c3cc(C(=O)N4CCCC(C(=O)O)C4)nn3-c3ccccc3Cl)s2)c1
• InChI: InChI=1S/C27H24ClN3O5S2/c1-38(35,36)19-8-4-6-17(14-19)24-11-12-25(37-24)23-15-21(29-31(23)22-10-3-2-9-20(22)28)26(32)30-13-5-7-18(16-30)27(33)34/h2-4,6,8-12,14-15,18H,5,7,13,16H2,1H3,(H,33,34)
• InChIKey: BNCGDFIKZXVYAA-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 109.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.09
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazole-3-carbonyl]piperidine-3-carboxylic acid?

The IUPAC name of 1-[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazole-3-carbonyl]piperidine-3-carboxylic acid (CID 59632400) is 1-[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazole-3-carbonyl]piperidine-3-carboxylic acid.

What is the SMILES notation for 1-[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazole-3-carbonyl]piperidine-3-carboxylic acid?

The canonical SMILES for 1-[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazole-3-carbonyl]piperidine-3-carboxylic acid is CS(=O)(=O)c1cccc(-c2ccc(-c3cc(C(=O)N4CCCC(C(=O)O)C4)nn3-c3ccccc3Cl)s2)c1.

What is the InChIKey of 1-[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazole-3-carbonyl]piperidine-3-carboxylic acid?

The InChIKey is BNCGDFIKZXVYAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClN3O5S2/c1-38(35,36)19-8-4-6-17(14-19)24-11-12-25(37-24)23-15-21(29-31(23)22-10-3-2-9-20(22)28)26(32)30-13-5-7-18(16-30)27(33)34/h2-4,6,8-12,14-15,18H,5,7,13,16H2,1H3,(H,33,34).

What are the key properties of 1-[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazole-3-carbonyl]piperidine-3-carboxylic acid?

1-[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazole-3-carbonyl]piperidine-3-carboxylic acid has a molecular weight of 570.09 g/mol, XLogP of 5.26, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazole-3-carbonyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 59632400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).