4-[2-[3-(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidin-1-yl]-2-oxoethyl]-2H-phthalazin-1-one

C22H22N6O3 — CID 110214576

About 4-[2-[3-(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidin-1-yl]-2-oxoethyl]-2H-phthalazin-1-one

4-[2-[3-(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidin-1-yl]-2-oxoethyl]-2H-phthalazin-1-one (PubChem CID 110214576) has the molecular formula C22H22N6O3 and a molecular weight of 418.46 g/mol. Its IUPAC name is 4-[2-[3-(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidin-1-yl]-2-oxoethyl]-2H-phthalazin-1-one.

Molecular Properties

• Compound Name: 4-[2-[3-(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidin-1-yl]-2-oxoethyl]-2H-phthalazin-1-one
• PubChem CID: 110214576
• Molecular Formula: C22H22N6O3
• Molecular Weight: 418.46 g/mol
• Exact Mass: 418.18
• IUPAC Name: 4-[2-[3-(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidin-1-yl]-2-oxoethyl]-2H-phthalazin-1-one
• SMILES: Cc1cc(=O)n2[nH]c(C3CCCN(C(=O)Cc4n[nH]c(=O)c5ccccc45)C3)cc2n1
• InChI: InChI=1S/C22H22N6O3/c1-13-9-21(30)28-19(23-13)10-17(26-28)14-5-4-8-27(12-14)20(29)11-18-15-6-2-3-7-16(15)22(31)25-24-18/h2-3,6-7,9-10,14,26H,4-5,8,11-12H2,1H3,(H,25,31)
• InChIKey: BKZCEQRTZBWTRQ-UHFFFAOYSA-N
• XLogP: 1.52
• TPSA: 116.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	418.46
LogP ≤ 5	1.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidin-1-yl]-2-oxoethyl]-2H-phthalazin-1-one?

The IUPAC name of 4-[2-[3-(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidin-1-yl]-2-oxoethyl]-2H-phthalazin-1-one (CID 110214576) is 4-[2-[3-(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidin-1-yl]-2-oxoethyl]-2H-phthalazin-1-one.

What is the SMILES notation for 4-[2-[3-(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidin-1-yl]-2-oxoethyl]-2H-phthalazin-1-one?

The canonical SMILES for 4-[2-[3-(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidin-1-yl]-2-oxoethyl]-2H-phthalazin-1-one is Cc1cc(=O)n2[nH]c(C3CCCN(C(=O)Cc4n[nH]c(=O)c5ccccc45)C3)cc2n1.

What is the InChIKey of 4-[2-[3-(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidin-1-yl]-2-oxoethyl]-2H-phthalazin-1-one?

The InChIKey is BKZCEQRTZBWTRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O3/c1-13-9-21(30)28-19(23-13)10-17(26-28)14-5-4-8-27(12-14)20(29)11-18-15-6-2-3-7-16(15)22(31)25-24-18/h2-3,6-7,9-10,14,26H,4-5,8,11-12H2,1H3,(H,25,31).

What are the key properties of 4-[2-[3-(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidin-1-yl]-2-oxoethyl]-2H-phthalazin-1-one?

4-[2-[3-(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidin-1-yl]-2-oxoethyl]-2H-phthalazin-1-one has a molecular weight of 418.46 g/mol, XLogP of 1.52, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[3-(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidin-1-yl]-2-oxoethyl]-2H-phthalazin-1-one is sourced from PubChem (CID 110214576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).