5-(chloromethyl)-1,3-dimethyl-6H-pyrazolo[4,5-d]pyrimidin-7-one

C8H9ClN4O — CID 135783923

IUPAC5-(chloromethyl)-1,3-dimethyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
SMILESCc1nn(C)c2c(=O)[nH]c(CCl)nc12
InChIInChI=1S/C8H9ClN4O/c1-4-6-7(13(2)12-4)8(14)11-5(3-9)10-6/h3H2,1-2H3,(H,10,11,14)
InChIKeyNHTSOGLMRVPDLN-UHFFFAOYSA-N
MW212.64 g/mol
LogP0.70
Rot. Bonds1

About 5-(chloromethyl)-1,3-dimethyl-6H-pyrazolo[4,5-d]pyrimidin-7-one

5-(chloromethyl)-1,3-dimethyl-6H-pyrazolo[4,5-d]pyrimidin-7-one (PubChem CID 135783923) has the molecular formula C8H9ClN4O and a molecular weight of 212.64 g/mol. Its IUPAC name is 5-(chloromethyl)-1,3-dimethyl-6H-pyrazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name5-(chloromethyl)-1,3-dimethyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
PubChem CID135783923
Molecular FormulaC8H9ClN4O
Molecular Weight212.64 g/mol
Exact Mass212.05
IUPAC Name5-(chloromethyl)-1,3-dimethyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
SMILESCc1nn(C)c2c(=O)[nH]c(CCl)nc12
InChIInChI=1S/C8H9ClN4O/c1-4-6-7(13(2)12-4)8(14)11-5(3-9)10-6/h3H2,1-2H3,(H,10,11,14)
InChIKeyNHTSOGLMRVPDLN-UHFFFAOYSA-N
XLogP0.70
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.64
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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Frequently Asked Questions

What is the IUPAC name of 5-(chloromethyl)-1,3-dimethyl-6H-pyrazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 5-(chloromethyl)-1,3-dimethyl-6H-pyrazolo[4,5-d]pyrimidin-7-one (CID 135783923) is 5-(chloromethyl)-1,3-dimethyl-6H-pyrazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 5-(chloromethyl)-1,3-dimethyl-6H-pyrazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 5-(chloromethyl)-1,3-dimethyl-6H-pyrazolo[4,5-d]pyrimidin-7-one is Cc1nn(C)c2c(=O)[nH]c(CCl)nc12.
What is the InChIKey of 5-(chloromethyl)-1,3-dimethyl-6H-pyrazolo[4,5-d]pyrimidin-7-one?
The InChIKey is NHTSOGLMRVPDLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClN4O/c1-4-6-7(13(2)12-4)8(14)11-5(3-9)10-6/h3H2,1-2H3,(H,10,11,14).
What are the key properties of 5-(chloromethyl)-1,3-dimethyl-6H-pyrazolo[4,5-d]pyrimidin-7-one?
5-(chloromethyl)-1,3-dimethyl-6H-pyrazolo[4,5-d]pyrimidin-7-one has a molecular weight of 212.64 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 5-(chloromethyl)-1,3-dimethyl-6H-pyrazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 135783923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).