N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(4-methoxyphenyl)-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl]acetamide

C23H22N4O5 — CID 53050979

About N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(4-methoxyphenyl)-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl]acetamide

N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(4-methoxyphenyl)-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl]acetamide (PubChem CID 53050979) has the molecular formula C23H22N4O5 and a molecular weight of 434.45 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(4-methoxyphenyl)-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl]acetamide.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(4-methoxyphenyl)-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl]acetamide
• PubChem CID: 53050979
• Molecular Formula: C23H22N4O5
• Molecular Weight: 434.45 g/mol
• Exact Mass: 434.16
• IUPAC Name: N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(4-methoxyphenyl)-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl]acetamide
• SMILES: COc1ccc(-c2cc3n(n2)CCC(=O)N3CC(=O)NCc2ccc3c(c2)OCO3)cc1
• InChI: InChI=1S/C23H22N4O5/c1-30-17-5-3-16(4-6-17)18-11-22-26(23(29)8-9-27(22)25-18)13-21(28)24-12-15-2-7-19-20(10-15)32-14-31-19/h2-7,10-11H,8-9,12-14H2,1H3,(H,24,28)
• InChIKey: HCDDNCSAKQRROL-UHFFFAOYSA-N
• XLogP: 2.34
• TPSA: 94.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	434.45
LogP ≤ 5	2.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(4-methoxyphenyl)-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl]acetamide?

The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(4-methoxyphenyl)-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl]acetamide (CID 53050979) is N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(4-methoxyphenyl)-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl]acetamide.

What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(4-methoxyphenyl)-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl]acetamide?

The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(4-methoxyphenyl)-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl]acetamide is COc1ccc(-c2cc3n(n2)CCC(=O)N3CC(=O)NCc2ccc3c(c2)OCO3)cc1.

What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(4-methoxyphenyl)-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl]acetamide?

The InChIKey is HCDDNCSAKQRROL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O5/c1-30-17-5-3-16(4-6-17)18-11-22-26(23(29)8-9-27(22)25-18)13-21(28)24-12-15-2-7-19-20(10-15)32-14-31-19/h2-7,10-11H,8-9,12-14H2,1H3,(H,24,28).

What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(4-methoxyphenyl)-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl]acetamide?

N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(4-methoxyphenyl)-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl]acetamide has a molecular weight of 434.45 g/mol, XLogP of 2.34, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(4-methoxyphenyl)-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl]acetamide is sourced from PubChem (CID 53050979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).