[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]-[1-[2-(dipropylamino)ethyl]piperidin-4-yl]methanone

C34H41ClN4O3S2 — CID 68655463

About [1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]-[1-[2-(dipropylamino)ethyl]piperidin-4-yl]methanone

[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]-[1-[2-(dipropylamino)ethyl]piperidin-4-yl]methanone (PubChem CID 68655463) has the molecular formula C34H41ClN4O3S2 and a molecular weight of 653.31 g/mol. Its IUPAC name is [1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]-[1-[2-(dipropylamino)ethyl]piperidin-4-yl]methanone.

Molecular Properties

• Compound Name: [1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]-[1-[2-(dipropylamino)ethyl]piperidin-4-yl]methanone
• PubChem CID: 68655463
• Molecular Formula: C34H41ClN4O3S2
• Molecular Weight: 653.31 g/mol
• Exact Mass: 652.23
• IUPAC Name: [1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]-[1-[2-(dipropylamino)ethyl]piperidin-4-yl]methanone
• SMILES: CCCN(CCC)CCN1CCC(C(=O)c2cc(-c3ccc(-c4cccc(S(C)(=O)=O)c4)s3)n(-c3ccccc3Cl)n2)CC1
• InChI: InChI=1S/C34H41ClN4O3S2/c1-4-17-37(18-5-2)21-22-38-19-15-25(16-20-38)34(40)29-24-31(39(36-29)30-12-7-6-11-28(30)35)33-14-13-32(43-33)26-9-8-10-27(23-26)44(3,41)42/h6-14,23-25H,4-5,15-22H2,1-3H3
• InChIKey: KRVAKQZEEHWZRI-UHFFFAOYSA-N
• XLogP: 7.34
• TPSA: 75.51 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.31
LogP ≤ 5	7.34
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]-[1-[2-(dipropylamino)ethyl]piperidin-4-yl]methanone?

The IUPAC name of [1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]-[1-[2-(dipropylamino)ethyl]piperidin-4-yl]methanone (CID 68655463) is [1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]-[1-[2-(dipropylamino)ethyl]piperidin-4-yl]methanone.

What is the SMILES notation for [1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]-[1-[2-(dipropylamino)ethyl]piperidin-4-yl]methanone?

The canonical SMILES for [1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]-[1-[2-(dipropylamino)ethyl]piperidin-4-yl]methanone is CCCN(CCC)CCN1CCC(C(=O)c2cc(-c3ccc(-c4cccc(S(C)(=O)=O)c4)s3)n(-c3ccccc3Cl)n2)CC1.

What is the InChIKey of [1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]-[1-[2-(dipropylamino)ethyl]piperidin-4-yl]methanone?

The InChIKey is KRVAKQZEEHWZRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41ClN4O3S2/c1-4-17-37(18-5-2)21-22-38-19-15-25(16-20-38)34(40)29-24-31(39(36-29)30-12-7-6-11-28(30)35)33-14-13-32(43-33)26-9-8-10-27(23-26)44(3,41)42/h6-14,23-25H,4-5,15-22H2,1-3H3.

What are the key properties of [1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]-[1-[2-(dipropylamino)ethyl]piperidin-4-yl]methanone?

[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]-[1-[2-(dipropylamino)ethyl]piperidin-4-yl]methanone has a molecular weight of 653.31 g/mol, XLogP of 7.34, 13 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]-[1-[2-(dipropylamino)ethyl]piperidin-4-yl]methanone is sourced from PubChem (CID 68655463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).