N-(5-chloro-2-methoxyphenyl)-2-[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazin-1-yl]acetamide

C22H30ClN5O4S — CID 90508203

About N-(5-chloro-2-methoxyphenyl)-2-[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazin-1-yl]acetamide

N-(5-chloro-2-methoxyphenyl)-2-[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazin-1-yl]acetamide (PubChem CID 90508203) has the molecular formula C22H30ClN5O4S and a molecular weight of 496.03 g/mol. Its IUPAC name is N-(5-chloro-2-methoxyphenyl)-2-[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazin-1-yl]acetamide.

Molecular Properties

• Compound Name: N-(5-chloro-2-methoxyphenyl)-2-[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazin-1-yl]acetamide
• PubChem CID: 90508203
• Molecular Formula: C22H30ClN5O4S
• Molecular Weight: 496.03 g/mol
• Exact Mass: 495.17
• IUPAC Name: N-(5-chloro-2-methoxyphenyl)-2-[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazin-1-yl]acetamide
• SMILES: COc1ccc(Cl)cc1NC(=O)CN1CCN(c2c(C)nn(C3CCS(=O)(=O)C3)c2C)CC1
• InChI: InChI=1S/C22H30ClN5O4S/c1-15-22(16(2)28(25-15)18-6-11-33(30,31)14-18)27-9-7-26(8-10-27)13-21(29)24-19-12-17(23)4-5-20(19)32-3/h4-5,12,18H,6-11,13-14H2,1-3H3,(H,24,29)
• InChIKey: CJGOGFNVQVAUJK-UHFFFAOYSA-N
• XLogP: 2.28
• TPSA: 96.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.03
LogP ≤ 5	2.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-methoxyphenyl)-2-[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazin-1-yl]acetamide?

The IUPAC name of N-(5-chloro-2-methoxyphenyl)-2-[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazin-1-yl]acetamide (CID 90508203) is N-(5-chloro-2-methoxyphenyl)-2-[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazin-1-yl]acetamide.

What is the SMILES notation for N-(5-chloro-2-methoxyphenyl)-2-[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazin-1-yl]acetamide?

The canonical SMILES for N-(5-chloro-2-methoxyphenyl)-2-[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazin-1-yl]acetamide is COc1ccc(Cl)cc1NC(=O)CN1CCN(c2c(C)nn(C3CCS(=O)(=O)C3)c2C)CC1.

What is the InChIKey of N-(5-chloro-2-methoxyphenyl)-2-[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazin-1-yl]acetamide?

The InChIKey is CJGOGFNVQVAUJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30ClN5O4S/c1-15-22(16(2)28(25-15)18-6-11-33(30,31)14-18)27-9-7-26(8-10-27)13-21(29)24-19-12-17(23)4-5-20(19)32-3/h4-5,12,18H,6-11,13-14H2,1-3H3,(H,24,29).

What are the key properties of N-(5-chloro-2-methoxyphenyl)-2-[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazin-1-yl]acetamide?

N-(5-chloro-2-methoxyphenyl)-2-[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazin-1-yl]acetamide has a molecular weight of 496.03 g/mol, XLogP of 2.28, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-chloro-2-methoxyphenyl)-2-[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazin-1-yl]acetamide is sourced from PubChem (CID 90508203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).