5-[2-(azocan-1-yl)-2-oxoethyl]-1-(3,5-dimethylphenyl)pyrazolo[5,4-d]pyrimidin-4-one

C22H27N5O2 — CID 27893711

IUPAC5-[2-(azocan-1-yl)-2-oxoethyl]-1-(3,5-dimethylphenyl)pyrazolo[5,4-d]pyrimidin-4-one
SMILESCc1cc(C)cc(-n2ncc3c(=O)n(CC(=O)N4CCCCCCC4)cnc32)c1
InChIInChI=1S/C22H27N5O2/c1-16-10-17(2)12-18(11-16)27-21-19(13-24-27)22(29)26(15-23-21)14-20(28)25-8-6-4-3-5-7-9-25/h10-13,15H,3-9,14H2,1-2H3
InChIKeyQCSQBQYUSJZKQK-UHFFFAOYSA-N
MW393.49 g/mol
LogP2.99
Rot. Bonds3

About 5-[2-(azocan-1-yl)-2-oxoethyl]-1-(3,5-dimethylphenyl)pyrazolo[5,4-d]pyrimidin-4-one

5-[2-(azocan-1-yl)-2-oxoethyl]-1-(3,5-dimethylphenyl)pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 27893711) has the molecular formula C22H27N5O2 and a molecular weight of 393.49 g/mol. Its IUPAC name is 5-[2-(azocan-1-yl)-2-oxoethyl]-1-(3,5-dimethylphenyl)pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-[2-(azocan-1-yl)-2-oxoethyl]-1-(3,5-dimethylphenyl)pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID27893711
Molecular FormulaC22H27N5O2
Molecular Weight393.49 g/mol
Exact Mass393.22
IUPAC Name5-[2-(azocan-1-yl)-2-oxoethyl]-1-(3,5-dimethylphenyl)pyrazolo[5,4-d]pyrimidin-4-one
SMILESCc1cc(C)cc(-n2ncc3c(=O)n(CC(=O)N4CCCCCCC4)cnc32)c1
InChIInChI=1S/C22H27N5O2/c1-16-10-17(2)12-18(11-16)27-21-19(13-24-27)22(29)26(15-23-21)14-20(28)25-8-6-4-3-5-7-9-25/h10-13,15H,3-9,14H2,1-2H3
InChIKeyQCSQBQYUSJZKQK-UHFFFAOYSA-N
XLogP2.99
TPSA73.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(4-chlorophenyl)-5-(2-oxo-2-piperidin-1-ylethyl)pyrazolo[5,4-d]pyrimidin-4-one
CID 7118509
1-(4-fluorophenyl)-5-(2-oxo-2-piperidin-1-ylethyl)pyrazolo[5,4-d]pyrimidin-4-one
CID 1088450
1-(3,5-dimethylphenyl)-5-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]pyrazolo[5,4-d]pyrimidin-4-one
CID 51195291
5-[2-(azepan-1-yl)-2-oxoethyl]-1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-one
CID 7243697
1-[2-[1-(3,5-dimethylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetyl]-N-phenylpiperidine-4-carboxamide
CID 24571908
5-[2-(azepan-1-yl)-2-oxoethyl]-1-(2-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-one
CID 1433777
5-(cyclohexylmethyl)-1-(3,5-dimethylphenyl)pyrazolo[5,4-d]pyrimidin-4-one
CID 112772732
2-[1-(3,5-dimethylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-(methylcarbamoyl)acetamide
CID 30694252
2-[1-(3,5-dimethylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-(2,4,6-trimethylphenyl)acetamide
CID 30693258
3-[1-(3,5-dimethylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]propanamide
CID 46691610
2-[1-(3,5-dimethylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-(2-methylcyclohexyl)acetamide
CID 46817587
5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-one
CID 7087494

Frequently Asked Questions

What is the IUPAC name of 5-[2-(azocan-1-yl)-2-oxoethyl]-1-(3,5-dimethylphenyl)pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 5-[2-(azocan-1-yl)-2-oxoethyl]-1-(3,5-dimethylphenyl)pyrazolo[5,4-d]pyrimidin-4-one (CID 27893711) is 5-[2-(azocan-1-yl)-2-oxoethyl]-1-(3,5-dimethylphenyl)pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 5-[2-(azocan-1-yl)-2-oxoethyl]-1-(3,5-dimethylphenyl)pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 5-[2-(azocan-1-yl)-2-oxoethyl]-1-(3,5-dimethylphenyl)pyrazolo[5,4-d]pyrimidin-4-one is Cc1cc(C)cc(-n2ncc3c(=O)n(CC(=O)N4CCCCCCC4)cnc32)c1.
What is the InChIKey of 5-[2-(azocan-1-yl)-2-oxoethyl]-1-(3,5-dimethylphenyl)pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is QCSQBQYUSJZKQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O2/c1-16-10-17(2)12-18(11-16)27-21-19(13-24-27)22(29)26(15-23-21)14-20(28)25-8-6-4-3-5-7-9-25/h10-13,15H,3-9,14H2,1-2H3.
What are the key properties of 5-[2-(azocan-1-yl)-2-oxoethyl]-1-(3,5-dimethylphenyl)pyrazolo[5,4-d]pyrimidin-4-one?
5-[2-(azocan-1-yl)-2-oxoethyl]-1-(3,5-dimethylphenyl)pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 393.49 g/mol, XLogP of 2.99, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(azocan-1-yl)-2-oxoethyl]-1-(3,5-dimethylphenyl)pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 27893711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).