[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone

C31H34ClN5O3S2 — CID 59633331

About [1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone

[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone (PubChem CID 59633331) has the molecular formula C31H34ClN5O3S2 and a molecular weight of 624.23 g/mol. Its IUPAC name is [1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone
• PubChem CID: 59633331
• Molecular Formula: C31H34ClN5O3S2
• Molecular Weight: 624.23 g/mol
• Exact Mass: 623.18
• IUPAC Name: [1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone
• SMILES: CS(=O)(=O)c1cccc(-c2ccc(-c3cc(C(=O)N4CCN(CCN5CCCC5)CC4)nn3-c3ccccc3Cl)s2)c1
• InChI: InChI=1S/C31H34ClN5O3S2/c1-42(39,40)24-8-6-7-23(21-24)29-11-12-30(41-29)28-22-26(33-37(28)27-10-3-2-9-25(27)32)31(38)36-19-17-35(18-20-36)16-15-34-13-4-5-14-34/h2-3,6-12,21-22H,4-5,13-20H2,1H3
• InChIKey: VFBGOWBMALXUIR-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 78.75 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.23
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone?

The IUPAC name of [1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone (CID 59633331) is [1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone.

What is the SMILES notation for [1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone?

The canonical SMILES for [1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone is CS(=O)(=O)c1cccc(-c2ccc(-c3cc(C(=O)N4CCN(CCN5CCCC5)CC4)nn3-c3ccccc3Cl)s2)c1.

What is the InChIKey of [1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone?

The InChIKey is VFBGOWBMALXUIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34ClN5O3S2/c1-42(39,40)24-8-6-7-23(21-24)29-11-12-30(41-29)28-22-26(33-37(28)27-10-3-2-9-25(27)32)31(38)36-19-17-35(18-20-36)16-15-34-13-4-5-14-34/h2-3,6-12,21-22H,4-5,13-20H2,1H3.

What are the key properties of [1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone?

[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone has a molecular weight of 624.23 g/mol, XLogP of 5.18, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 59633331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).