1-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]-4-(2-methoxyethyl)piperazine

C28H31ClN4O3S2 — CID 59632971

About 1-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]-4-(2-methoxyethyl)piperazine

1-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]-4-(2-methoxyethyl)piperazine (PubChem CID 59632971) has the molecular formula C28H31ClN4O3S2 and a molecular weight of 571.17 g/mol. Its IUPAC name is 1-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]-4-(2-methoxyethyl)piperazine.

Molecular Properties

• Compound Name: 1-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]-4-(2-methoxyethyl)piperazine
• PubChem CID: 59632971
• Molecular Formula: C28H31ClN4O3S2
• Molecular Weight: 571.17 g/mol
• Exact Mass: 570.15
• IUPAC Name: 1-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]-4-(2-methoxyethyl)piperazine
• SMILES: COCCN1CCN(Cc2cc(-c3ccc(-c4cccc(S(C)(=O)=O)c4)s3)n(-c3ccccc3Cl)n2)CC1
• InChI: InChI=1S/C28H31ClN4O3S2/c1-36-17-16-31-12-14-32(15-13-31)20-22-19-26(33(30-22)25-9-4-3-8-24(25)29)28-11-10-27(37-28)21-6-5-7-23(18-21)38(2,34)35/h3-11,18-19H,12-17,20H2,1-2H3
• InChIKey: UHHGOCTVFZUSGQ-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 67.67 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.17
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 1-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]-4-(2-methoxyethyl)piperazine (CID 59632971) is 1-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]-4-(2-methoxyethyl)piperazine.

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

The canonical SMILES for 1-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]-4-(2-methoxyethyl)piperazine is COCCN1CCN(Cc2cc(-c3ccc(-c4cccc(S(C)(=O)=O)c4)s3)n(-c3ccccc3Cl)n2)CC1.

What is the InChIKey of 1-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]-4-(2-methoxyethyl)piperazine?

The InChIKey is UHHGOCTVFZUSGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClN4O3S2/c1-36-17-16-31-12-14-32(15-13-31)20-22-19-26(33(30-22)25-9-4-3-8-24(25)29)28-11-10-27(37-28)21-6-5-7-23(18-21)38(2,34)35/h3-11,18-19H,12-17,20H2,1-2H3.

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

1-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]-4-(2-methoxyethyl)piperazine has a molecular weight of 571.17 g/mol, XLogP of 5.09, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]-4-(2-methoxyethyl)piperazine is sourced from PubChem (CID 59632971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).