4-chloro-1-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)pyrrolidin-2-one

C9H8ClN5O — CID 168690035

IUPAC4-chloro-1-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)pyrrolidin-2-one
SMILESO=C1CC(Cl)CN1c1ncnc2[nH]ncc12
InChIInChI=1S/C9H8ClN5O/c10-5-1-7(16)15(3-5)9-6-2-13-14-8(6)11-4-12-9/h2,4-5H,1,3H2,(H,11,12,13,14)
InChIKeyUCUZRGCZWHBACC-UHFFFAOYSA-N
MW237.65 g/mol
LogP0.70
Rot. Bonds1

About 4-chloro-1-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)pyrrolidin-2-one

4-chloro-1-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)pyrrolidin-2-one (PubChem CID 168690035) has the molecular formula C9H8ClN5O and a molecular weight of 237.65 g/mol. Its IUPAC name is 4-chloro-1-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)pyrrolidin-2-one.

Molecular Properties

Compound Name4-chloro-1-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)pyrrolidin-2-one
PubChem CID168690035
Molecular FormulaC9H8ClN5O
Molecular Weight237.65 g/mol
Exact Mass237.04
IUPAC Name4-chloro-1-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)pyrrolidin-2-one
SMILESO=C1CC(Cl)CN1c1ncnc2[nH]ncc12
InChIInChI=1S/C9H8ClN5O/c10-5-1-7(16)15(3-5)9-6-2-13-14-8(6)11-4-12-9/h2,4-5H,1,3H2,(H,11,12,13,14)
InChIKeyUCUZRGCZWHBACC-UHFFFAOYSA-N
XLogP0.70
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.65
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-oxo-1-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)pyrrolidine-3-sulfonyl fluoride
CID 168716301
1-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)piperidine-4-carboxylic acid
CID 84818655
4-(azetidin-1-yl)-1H-pyrazolo[5,4-d]pyrimidine
CID 131087765
4-chloro-1-(3,5-dichloropyrazin-2-yl)pyrrolidin-2-one
CID 168688926
4-(2-azabicyclo[2.2.1]heptan-2-yl)-1H-pyrazolo[5,4-d]pyrimidine
CID 133269772
5-(4-chloro-2-oxopyrrolidin-1-yl)-1H-pyrazole-4-carbonitrile
CID 168688855
4-chloro-1-(5-iodo-3-methyl-2-pyridinyl)pyrrolidin-2-one
CID 168688270
1-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)pyrrolidine-2-carboxylic acid
CID 84818658
4-chloro-1-(3,5-dibromo-2-pyridinyl)pyrrolidin-2-one
CID 168689496
4-(2-methylazetidin-1-yl)-1H-pyrazolo[5,4-d]pyrimidine
CID 178104944
1-(cyclopentylmethyl)-4-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)piperazin-2-one
CID 133390681
4-chloro-1-(4-phenyl-1H-pyrazol-5-yl)pyrrolidin-2-one
CID 168688854

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)pyrrolidin-2-one?
The IUPAC name of 4-chloro-1-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)pyrrolidin-2-one (CID 168690035) is 4-chloro-1-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)pyrrolidin-2-one.
What is the SMILES notation for 4-chloro-1-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)pyrrolidin-2-one?
The canonical SMILES for 4-chloro-1-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)pyrrolidin-2-one is O=C1CC(Cl)CN1c1ncnc2[nH]ncc12.
What is the InChIKey of 4-chloro-1-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)pyrrolidin-2-one?
The InChIKey is UCUZRGCZWHBACC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClN5O/c10-5-1-7(16)15(3-5)9-6-2-13-14-8(6)11-4-12-9/h2,4-5H,1,3H2,(H,11,12,13,14).
What are the key properties of 4-chloro-1-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)pyrrolidin-2-one?
4-chloro-1-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)pyrrolidin-2-one has a molecular weight of 237.65 g/mol, XLogP of 0.70, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)pyrrolidin-2-one is sourced from PubChem (CID 168690035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).