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

C7H7ClN4O — CID 141493085

IUPAC5-(chloromethyl)-1-methyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
SMILESCn1ncc2nc(CCl)[nH]c(=O)c21
InChIInChI=1S/C7H7ClN4O/c1-12-6-4(3-9-12)10-5(2-8)11-7(6)13/h3H,2H2,1H3,(H,10,11,13)
InChIKeyNHZVXRXCSNLJSJ-UHFFFAOYSA-N
MW198.61 g/mol
LogP0.40
Rot. Bonds1

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

5-(chloromethyl)-1-methyl-6H-pyrazolo[4,5-d]pyrimidin-7-one (PubChem CID 141493085) has the molecular formula C7H7ClN4O and a molecular weight of 198.61 g/mol. Its IUPAC name is 5-(chloromethyl)-1-methyl-6H-pyrazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name5-(chloromethyl)-1-methyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
PubChem CID141493085
Molecular FormulaC7H7ClN4O
Molecular Weight198.61 g/mol
Exact Mass198.03
IUPAC Name5-(chloromethyl)-1-methyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
SMILESCn1ncc2nc(CCl)[nH]c(=O)c21
InChIInChI=1S/C7H7ClN4O/c1-12-6-4(3-9-12)10-5(2-8)11-7(6)13/h3H,2H2,1H3,(H,10,11,13)
InChIKeyNHZVXRXCSNLJSJ-UHFFFAOYSA-N
XLogP0.40
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.61
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-(chloromethyl)-1-methyl-6H-pyrazolo[4,5-d]pyrimidin-7-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(chloromethyl)-1-methyl-6H-pyrazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 5-(chloromethyl)-1-methyl-6H-pyrazolo[4,5-d]pyrimidin-7-one (CID 141493085) is 5-(chloromethyl)-1-methyl-6H-pyrazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 5-(chloromethyl)-1-methyl-6H-pyrazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 5-(chloromethyl)-1-methyl-6H-pyrazolo[4,5-d]pyrimidin-7-one is Cn1ncc2nc(CCl)[nH]c(=O)c21.
What is the InChIKey of 5-(chloromethyl)-1-methyl-6H-pyrazolo[4,5-d]pyrimidin-7-one?
The InChIKey is NHZVXRXCSNLJSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7ClN4O/c1-12-6-4(3-9-12)10-5(2-8)11-7(6)13/h3H,2H2,1H3,(H,10,11,13).
What are the key properties of 5-(chloromethyl)-1-methyl-6H-pyrazolo[4,5-d]pyrimidin-7-one?
5-(chloromethyl)-1-methyl-6H-pyrazolo[4,5-d]pyrimidin-7-one has a molecular weight of 198.61 g/mol, XLogP of 0.40, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-1-methyl-6H-pyrazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 141493085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).