5-[(1-chloro-4-hydroxypiperidin-4-yl)methyl]-1-methylpyrazolo[5,4-d]pyrimidin-4-one

C12H16ClN5O2 — CID 121446196

IUPAC5-[(1-chloro-4-hydroxypiperidin-4-yl)methyl]-1-methylpyrazolo[5,4-d]pyrimidin-4-one
SMILESCn1ncc2c(=O)n(CC3(O)CCN(Cl)CC3)cnc21
InChIInChI=1S/C12H16ClN5O2/c1-16-10-9(6-15-16)11(19)17(8-14-10)7-12(20)2-4-18(13)5-3-12/h6,8,20H,2-5,7H2,1H3
InChIKeyHGWGHIXOVWTFLH-UHFFFAOYSA-N
MW297.75 g/mol
LogP0.11
Rot. Bonds2

About 5-[(1-chloro-4-hydroxypiperidin-4-yl)methyl]-1-methylpyrazolo[5,4-d]pyrimidin-4-one

5-[(1-chloro-4-hydroxypiperidin-4-yl)methyl]-1-methylpyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 121446196) has the molecular formula C12H16ClN5O2 and a molecular weight of 297.75 g/mol. Its IUPAC name is 5-[(1-chloro-4-hydroxypiperidin-4-yl)methyl]-1-methylpyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-[(1-chloro-4-hydroxypiperidin-4-yl)methyl]-1-methylpyrazolo[5,4-d]pyrimidin-4-one
PubChem CID121446196
Molecular FormulaC12H16ClN5O2
Molecular Weight297.75 g/mol
Exact Mass297.10
IUPAC Name5-[(1-chloro-4-hydroxypiperidin-4-yl)methyl]-1-methylpyrazolo[5,4-d]pyrimidin-4-one
SMILESCn1ncc2c(=O)n(CC3(O)CCN(Cl)CC3)cnc21
InChIInChI=1S/C12H16ClN5O2/c1-16-10-9(6-15-16)11(19)17(8-14-10)7-12(20)2-4-18(13)5-3-12/h6,8,20H,2-5,7H2,1H3
InChIKeyHGWGHIXOVWTFLH-UHFFFAOYSA-N
XLogP0.11
TPSA76.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.75
LogP ≤ 50.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}

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Related Compounds

4-hydroxy-N-methyl-4-[(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)methyl]-N-[C-methyl-N-[(E)-2-phenylethenyl]carbonimidoyl]piperidine-1-carboxamide
CID 163916144
5-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-1-methylpyrazolo[5,4-d]pyrimidin-4-one;5-[[4-hydroxy-1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]-1-methylpyrazolo[5,4-d]pyrimidin-4-one;iodide
CID 159802069
3-[[4-[4-hydroxy-4-[(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)methyl]piperidine-1-carbonyl]phenyl]methoxy]pyrazine-2-carbonitrile
CID 142799553
1-methyl-5-pentylpyrazolo[5,4-d]pyrimidin-4-one
CID 163346905
4-[[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]-4-hydroxypiperidine-1-carboxylic acid
CID 121436691
5-(4-bromobutyl)-1-methylpyrazolo[5,4-d]pyrimidin-4-one
CID 63277468
5-(2-amino-2-cyclopropylethyl)-1-methylpyrazolo[5,4-d]pyrimidin-4-one
CID 63912676
5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-1-(2,4,6-trimethylphenyl)pyrazolo[5,4-d]pyrimidin-4-one
CID 121435882
5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-1-[4-(1-methylpyrazol-4-yl)phenyl]pyrazolo[5,4-d]pyrimidin-4-one
CID 121435763
2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetohydrazide
CID 19616734
4-hydroxy-4-[[1-[4-(4-hydroxy-4-methylpiperidin-1-yl)phenyl]-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]-N,N-dimethylpiperidine-1-carboxamide
CID 121436374
1-[4-(4-chlorophenyl)phenyl]-5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one
CID 121436787

Frequently Asked Questions

What is the IUPAC name of 5-[(1-chloro-4-hydroxypiperidin-4-yl)methyl]-1-methylpyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 5-[(1-chloro-4-hydroxypiperidin-4-yl)methyl]-1-methylpyrazolo[5,4-d]pyrimidin-4-one (CID 121446196) is 5-[(1-chloro-4-hydroxypiperidin-4-yl)methyl]-1-methylpyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 5-[(1-chloro-4-hydroxypiperidin-4-yl)methyl]-1-methylpyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 5-[(1-chloro-4-hydroxypiperidin-4-yl)methyl]-1-methylpyrazolo[5,4-d]pyrimidin-4-one is Cn1ncc2c(=O)n(CC3(O)CCN(Cl)CC3)cnc21.
What is the InChIKey of 5-[(1-chloro-4-hydroxypiperidin-4-yl)methyl]-1-methylpyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is HGWGHIXOVWTFLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN5O2/c1-16-10-9(6-15-16)11(19)17(8-14-10)7-12(20)2-4-18(13)5-3-12/h6,8,20H,2-5,7H2,1H3.
What are the key properties of 5-[(1-chloro-4-hydroxypiperidin-4-yl)methyl]-1-methylpyrazolo[5,4-d]pyrimidin-4-one?
5-[(1-chloro-4-hydroxypiperidin-4-yl)methyl]-1-methylpyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 297.75 g/mol, XLogP of 0.11, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1-chloro-4-hydroxypiperidin-4-yl)methyl]-1-methylpyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 121446196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).