1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(2-pyrrolidin-1-ylpropan-2-yl)pyrazole

C27H28ClN3O2S2 — CID 59631744

About 1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(2-pyrrolidin-1-ylpropan-2-yl)pyrazole

1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(2-pyrrolidin-1-ylpropan-2-yl)pyrazole (PubChem CID 59631744) has the molecular formula C27H28ClN3O2S2 and a molecular weight of 526.13 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(2-pyrrolidin-1-ylpropan-2-yl)pyrazole.

Molecular Properties

• Compound Name: 1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(2-pyrrolidin-1-ylpropan-2-yl)pyrazole
• PubChem CID: 59631744
• Molecular Formula: C27H28ClN3O2S2
• Molecular Weight: 526.13 g/mol
• Exact Mass: 525.13
• IUPAC Name: 1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(2-pyrrolidin-1-ylpropan-2-yl)pyrazole
• SMILES: CC(C)(c1cc(-c2ccc(-c3cccc(S(C)(=O)=O)c3)s2)n(-c2ccccc2Cl)n1)N1CCCC1
• InChI: InChI=1S/C27H28ClN3O2S2/c1-27(2,30-15-6-7-16-30)26-18-23(31(29-26)22-12-5-4-11-21(22)28)25-14-13-24(34-25)19-9-8-10-20(17-19)35(3,32)33/h4-5,8-14,17-18H,6-7,15-16H2,1-3H3
• InChIKey: WWBJZGSNZCKSFZ-UHFFFAOYSA-N
• XLogP: 6.66
• TPSA: 55.20 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.13
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(2-pyrrolidin-1-ylpropan-2-yl)pyrazole?

The IUPAC name of 1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(2-pyrrolidin-1-ylpropan-2-yl)pyrazole (CID 59631744) is 1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(2-pyrrolidin-1-ylpropan-2-yl)pyrazole.

What is the SMILES notation for 1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(2-pyrrolidin-1-ylpropan-2-yl)pyrazole?

The canonical SMILES for 1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(2-pyrrolidin-1-ylpropan-2-yl)pyrazole is CC(C)(c1cc(-c2ccc(-c3cccc(S(C)(=O)=O)c3)s2)n(-c2ccccc2Cl)n1)N1CCCC1.

What is the InChIKey of 1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(2-pyrrolidin-1-ylpropan-2-yl)pyrazole?

The InChIKey is WWBJZGSNZCKSFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClN3O2S2/c1-27(2,30-15-6-7-16-30)26-18-23(31(29-26)22-12-5-4-11-21(22)28)25-14-13-24(34-25)19-9-8-10-20(17-19)35(3,32)33/h4-5,8-14,17-18H,6-7,15-16H2,1-3H3.

What are the key properties of 1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(2-pyrrolidin-1-ylpropan-2-yl)pyrazole?

1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(2-pyrrolidin-1-ylpropan-2-yl)pyrazole has a molecular weight of 526.13 g/mol, XLogP of 6.66, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(2-pyrrolidin-1-ylpropan-2-yl)pyrazole is sourced from PubChem (CID 59631744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).