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

C7H7ClN4O — CID 135783154

IUPAC6-(chloromethyl)-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCn1ncc2c(=O)[nH]c(CCl)nc21
InChIInChI=1S/C7H7ClN4O/c1-12-6-4(3-9-12)7(13)11-5(2-8)10-6/h3H,2H2,1H3,(H,10,11,13)
InChIKeyXUMDISOFANKXFK-UHFFFAOYSA-N
MW198.61 g/mol
LogP0.40
Rot. Bonds1

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

6-(chloromethyl)-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 135783154) has the molecular formula C7H7ClN4O and a molecular weight of 198.61 g/mol. Its IUPAC name is 6-(chloromethyl)-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-(chloromethyl)-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID135783154
Molecular FormulaC7H7ClN4O
Molecular Weight198.61 g/mol
Exact Mass198.03
IUPAC Name6-(chloromethyl)-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCn1ncc2c(=O)[nH]c(CCl)nc21
InChIInChI=1S/C7H7ClN4O/c1-12-6-4(3-9-12)7(13)11-5(2-8)10-6/h3H,2H2,1H3,(H,10,11,13)
InChIKeyXUMDISOFANKXFK-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'}

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Frequently Asked Questions

What is the IUPAC name of 6-(chloromethyl)-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 6-(chloromethyl)-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 135783154) is 6-(chloromethyl)-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 6-(chloromethyl)-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 6-(chloromethyl)-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one is Cn1ncc2c(=O)[nH]c(CCl)nc21.
What is the InChIKey of 6-(chloromethyl)-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is XUMDISOFANKXFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7ClN4O/c1-12-6-4(3-9-12)7(13)11-5(2-8)10-6/h3H,2H2,1H3,(H,10,11,13).
What are the key properties of 6-(chloromethyl)-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
6-(chloromethyl)-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-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 6-(chloromethyl)-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 135783154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).