4-(bromomethyl)-1-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)pyrrolidin-2-one

C11H12BrN5O — CID 168504806

IUPAC4-(bromomethyl)-1-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)pyrrolidin-2-one
SMILESCn1ncc2c(N3CC(CBr)CC3=O)ncnc21
InChIInChI=1S/C11H12BrN5O/c1-16-10-8(4-15-16)11(14-6-13-10)17-5-7(3-12)2-9(17)18/h4,6-7H,2-3,5H2,1H3
InChIKeyDFFFTLNHDGCQSJ-UHFFFAOYSA-N
MW310.16 g/mol
LogP1.11
Rot. Bonds2

About 4-(bromomethyl)-1-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)pyrrolidin-2-one

4-(bromomethyl)-1-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)pyrrolidin-2-one (PubChem CID 168504806) has the molecular formula C11H12BrN5O and a molecular weight of 310.16 g/mol. Its IUPAC name is 4-(bromomethyl)-1-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)pyrrolidin-2-one.

Molecular Properties

Compound Name4-(bromomethyl)-1-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)pyrrolidin-2-one
PubChem CID168504806
Molecular FormulaC11H12BrN5O
Molecular Weight310.16 g/mol
Exact Mass309.02
IUPAC Name4-(bromomethyl)-1-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)pyrrolidin-2-one
SMILESCn1ncc2c(N3CC(CBr)CC3=O)ncnc21
InChIInChI=1S/C11H12BrN5O/c1-16-10-8(4-15-16)11(14-6-13-10)17-5-7(3-12)2-9(17)18/h4,6-7H,2-3,5H2,1H3
InChIKeyDFFFTLNHDGCQSJ-UHFFFAOYSA-N
XLogP1.11
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.16
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)-5-oxopyrrolidine-3-sulfonyl chloride
CID 168712000
S-[1-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705882
4-(bromomethyl)-1-(6-chloro-5-fluoropyrimidin-4-yl)pyrrolidin-2-one
CID 168505878
1-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperidin-4-one
CID 43088529
1-(3-aminopyrazin-2-yl)-4-(bromomethyl)pyrrolidin-2-one
CID 168506379
4-(bromomethyl)-1-(3,5-dimethyl-2-pyridinyl)pyrrolidin-2-one
CID 168504473
4-(bromomethyl)-1-(4,6-diaminopyrimidin-5-yl)pyrrolidin-2-one
CID 168505923
1-methyl-4-piperazin-1-ylpyrazolo[5,4-d]pyrimidine
CID 11356415
4-(bromomethyl)-1-(6-methyl-3-pyridinyl)pyrrolidin-2-one
CID 168504461
1-methyl-4-[4-(9-methylpurin-6-yl)piperazin-1-yl]pyrazolo[5,4-d]pyrimidine
CID 154853682
4-(bromomethyl)-1-(6-chloropyrimidin-4-yl)pyrrolidin-2-one
CID 168506043
4-(bromomethyl)-1-(5-methyl-2-pyridinyl)pyrrolidin-2-one
CID 168504458

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-1-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)pyrrolidin-2-one?
The IUPAC name of 4-(bromomethyl)-1-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)pyrrolidin-2-one (CID 168504806) is 4-(bromomethyl)-1-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)pyrrolidin-2-one.
What is the SMILES notation for 4-(bromomethyl)-1-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)pyrrolidin-2-one?
The canonical SMILES for 4-(bromomethyl)-1-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)pyrrolidin-2-one is Cn1ncc2c(N3CC(CBr)CC3=O)ncnc21.
What is the InChIKey of 4-(bromomethyl)-1-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)pyrrolidin-2-one?
The InChIKey is DFFFTLNHDGCQSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrN5O/c1-16-10-8(4-15-16)11(14-6-13-10)17-5-7(3-12)2-9(17)18/h4,6-7H,2-3,5H2,1H3.
What are the key properties of 4-(bromomethyl)-1-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)pyrrolidin-2-one?
4-(bromomethyl)-1-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)pyrrolidin-2-one has a molecular weight of 310.16 g/mol, XLogP of 1.11, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-1-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)pyrrolidin-2-one is sourced from PubChem (CID 168504806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).