2-[2-[2-(5,6-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)pyrrolidin-1-yl]-2-oxoethyl]phthalazin-1-one

C22H22N6O3 — CID 110214741

IUPAC2-[2-[2-(5,6-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)pyrrolidin-1-yl]-2-oxoethyl]phthalazin-1-one
SMILESCc1nc2cc(C3CCCN3C(=O)Cn3ncc4ccccc4c3=O)[nH]n2c(=O)c1C
InChIInChI=1S/C22H22N6O3/c1-13-14(2)24-19-10-17(25-28(19)21(13)30)18-8-5-9-26(18)20(29)12-27-22(31)16-7-4-3-6-15(16)11-23-27/h3-4,6-7,10-11,18,25H,5,8-9,12H2,1-2H3
InChIKeyCTXICHLZSQXKOF-UHFFFAOYSA-N
MW418.46 g/mol
LogP1.71
Rot. Bonds3

About 2-[2-[2-(5,6-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)pyrrolidin-1-yl]-2-oxoethyl]phthalazin-1-one

2-[2-[2-(5,6-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)pyrrolidin-1-yl]-2-oxoethyl]phthalazin-1-one (PubChem CID 110214741) has the molecular formula C22H22N6O3 and a molecular weight of 418.46 g/mol. Its IUPAC name is 2-[2-[2-(5,6-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)pyrrolidin-1-yl]-2-oxoethyl]phthalazin-1-one.

Molecular Properties

Compound Name2-[2-[2-(5,6-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)pyrrolidin-1-yl]-2-oxoethyl]phthalazin-1-one
PubChem CID110214741
Molecular FormulaC22H22N6O3
Molecular Weight418.46 g/mol
Exact Mass418.18
IUPAC Name2-[2-[2-(5,6-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)pyrrolidin-1-yl]-2-oxoethyl]phthalazin-1-one
SMILESCc1nc2cc(C3CCCN3C(=O)Cn3ncc4ccccc4c3=O)[nH]n2c(=O)c1C
InChIInChI=1S/C22H22N6O3/c1-13-14(2)24-19-10-17(25-28(19)21(13)30)18-8-5-9-26(18)20(29)12-27-22(31)16-7-4-3-6-15(16)11-23-27/h3-4,6-7,10-11,18,25H,5,8-9,12H2,1-2H3
InChIKeyCTXICHLZSQXKOF-UHFFFAOYSA-N
XLogP1.71
TPSA105.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.46
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(5,6-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)pyrrolidin-1-yl]-2-oxoethyl]phthalazin-1-one?
The IUPAC name of 2-[2-[2-(5,6-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)pyrrolidin-1-yl]-2-oxoethyl]phthalazin-1-one (CID 110214741) is 2-[2-[2-(5,6-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)pyrrolidin-1-yl]-2-oxoethyl]phthalazin-1-one.
What is the SMILES notation for 2-[2-[2-(5,6-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)pyrrolidin-1-yl]-2-oxoethyl]phthalazin-1-one?
The canonical SMILES for 2-[2-[2-(5,6-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)pyrrolidin-1-yl]-2-oxoethyl]phthalazin-1-one is Cc1nc2cc(C3CCCN3C(=O)Cn3ncc4ccccc4c3=O)[nH]n2c(=O)c1C.
What is the InChIKey of 2-[2-[2-(5,6-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)pyrrolidin-1-yl]-2-oxoethyl]phthalazin-1-one?
The InChIKey is CTXICHLZSQXKOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O3/c1-13-14(2)24-19-10-17(25-28(19)21(13)30)18-8-5-9-26(18)20(29)12-27-22(31)16-7-4-3-6-15(16)11-23-27/h3-4,6-7,10-11,18,25H,5,8-9,12H2,1-2H3.
What are the key properties of 2-[2-[2-(5,6-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)pyrrolidin-1-yl]-2-oxoethyl]phthalazin-1-one?
2-[2-[2-(5,6-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)pyrrolidin-1-yl]-2-oxoethyl]phthalazin-1-one has a molecular weight of 418.46 g/mol, XLogP of 1.71, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(5,6-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)pyrrolidin-1-yl]-2-oxoethyl]phthalazin-1-one is sourced from PubChem (CID 110214741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).