2-(4-chlorophenoxy)-N-[1-(4,5-dimethyl-6-oxo-1,3-diazinan-2-yl)-3-(furan-2-yl)pyrazol-5-yl]acetamide

C21H22ClN5O4 — CID 74798114

About 2-(4-chlorophenoxy)-N-[1-(4,5-dimethyl-6-oxo-1,3-diazinan-2-yl)-3-(furan-2-yl)pyrazol-5-yl]acetamide

2-(4-chlorophenoxy)-N-[1-(4,5-dimethyl-6-oxo-1,3-diazinan-2-yl)-3-(furan-2-yl)pyrazol-5-yl]acetamide (PubChem CID 74798114) has the molecular formula C21H22ClN5O4 and a molecular weight of 443.89 g/mol. Its IUPAC name is 2-(4-chlorophenoxy)-N-[1-(4,5-dimethyl-6-oxo-1,3-diazinan-2-yl)-3-(furan-2-yl)pyrazol-5-yl]acetamide.

Molecular Properties

• Compound Name: 2-(4-chlorophenoxy)-N-[1-(4,5-dimethyl-6-oxo-1,3-diazinan-2-yl)-3-(furan-2-yl)pyrazol-5-yl]acetamide
• PubChem CID: 74798114
• Molecular Formula: C21H22ClN5O4
• Molecular Weight: 443.89 g/mol
• Exact Mass: 443.14
• IUPAC Name: 2-(4-chlorophenoxy)-N-[1-(4,5-dimethyl-6-oxo-1,3-diazinan-2-yl)-3-(furan-2-yl)pyrazol-5-yl]acetamide
• SMILES: CC1NC(n2nc(-c3ccco3)cc2NC(=O)COc2ccc(Cl)cc2)NC(=O)C1C
• InChI: InChI=1S/C21H22ClN5O4/c1-12-13(2)23-21(25-20(12)29)27-18(10-16(26-27)17-4-3-9-30-17)24-19(28)11-31-15-7-5-14(22)6-8-15/h3-10,12-13,21,23H,11H2,1-2H3,(H,24,28)(H,25,29)
• InChIKey: NWZLSNRRWQTVMS-UHFFFAOYSA-N
• XLogP: 3.01
• TPSA: 110.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.89
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenoxy)-N-[1-(4,5-dimethyl-6-oxo-1,3-diazinan-2-yl)-3-(furan-2-yl)pyrazol-5-yl]acetamide?

The IUPAC name of 2-(4-chlorophenoxy)-N-[1-(4,5-dimethyl-6-oxo-1,3-diazinan-2-yl)-3-(furan-2-yl)pyrazol-5-yl]acetamide (CID 74798114) is 2-(4-chlorophenoxy)-N-[1-(4,5-dimethyl-6-oxo-1,3-diazinan-2-yl)-3-(furan-2-yl)pyrazol-5-yl]acetamide.

What is the SMILES notation for 2-(4-chlorophenoxy)-N-[1-(4,5-dimethyl-6-oxo-1,3-diazinan-2-yl)-3-(furan-2-yl)pyrazol-5-yl]acetamide?

The canonical SMILES for 2-(4-chlorophenoxy)-N-[1-(4,5-dimethyl-6-oxo-1,3-diazinan-2-yl)-3-(furan-2-yl)pyrazol-5-yl]acetamide is CC1NC(n2nc(-c3ccco3)cc2NC(=O)COc2ccc(Cl)cc2)NC(=O)C1C.

What is the InChIKey of 2-(4-chlorophenoxy)-N-[1-(4,5-dimethyl-6-oxo-1,3-diazinan-2-yl)-3-(furan-2-yl)pyrazol-5-yl]acetamide?

The InChIKey is NWZLSNRRWQTVMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN5O4/c1-12-13(2)23-21(25-20(12)29)27-18(10-16(26-27)17-4-3-9-30-17)24-19(28)11-31-15-7-5-14(22)6-8-15/h3-10,12-13,21,23H,11H2,1-2H3,(H,24,28)(H,25,29).

What are the key properties of 2-(4-chlorophenoxy)-N-[1-(4,5-dimethyl-6-oxo-1,3-diazinan-2-yl)-3-(furan-2-yl)pyrazol-5-yl]acetamide?

2-(4-chlorophenoxy)-N-[1-(4,5-dimethyl-6-oxo-1,3-diazinan-2-yl)-3-(furan-2-yl)pyrazol-5-yl]acetamide has a molecular weight of 443.89 g/mol, XLogP of 3.01, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-chlorophenoxy)-N-[1-(4,5-dimethyl-6-oxo-1,3-diazinan-2-yl)-3-(furan-2-yl)pyrazol-5-yl]acetamide is sourced from PubChem (CID 74798114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).