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

C13H11ClN4O2 — CID 166514772

IUPAC6-(chloromethyl)-1-(3-methoxyphenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCOc1cccc(-n2ncc3c(=O)[nH]c(CCl)nc32)c1
InChIInChI=1S/C13H11ClN4O2/c1-20-9-4-2-3-8(5-9)18-12-10(7-15-18)13(19)17-11(6-14)16-12/h2-5,7H,6H2,1H3,(H,16,17,19)
InChIKeyVNIZQLWERDCLAQ-UHFFFAOYSA-N
MW290.71 g/mol
LogP1.86
Rot. Bonds3

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

6-(chloromethyl)-1-(3-methoxyphenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 166514772) has the molecular formula C13H11ClN4O2 and a molecular weight of 290.71 g/mol. Its IUPAC name is 6-(chloromethyl)-1-(3-methoxyphenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-(chloromethyl)-1-(3-methoxyphenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID166514772
Molecular FormulaC13H11ClN4O2
Molecular Weight290.71 g/mol
Exact Mass290.06
IUPAC Name6-(chloromethyl)-1-(3-methoxyphenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCOc1cccc(-n2ncc3c(=O)[nH]c(CCl)nc32)c1
InChIInChI=1S/C13H11ClN4O2/c1-20-9-4-2-3-8(5-9)18-12-10(7-15-18)13(19)17-11(6-14)16-12/h2-5,7H,6H2,1H3,(H,16,17,19)
InChIKeyVNIZQLWERDCLAQ-UHFFFAOYSA-N
XLogP1.86
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.71
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-[2-(3-methoxyphenoxy)ethylamino]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137258240
6-(4-methoxyphenyl)-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135426480
1-(3-chlorophenyl)-6-(2-methoxyethylsulfanyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135890834
1-(4-methoxyphenyl)-6-[(3-methylphenyl)methylsulfanyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 136637707
N-[2-[1-(3-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-3,5-dimethoxybenzamide
CID 136604000
6-[4-(3,5-dimethoxyphenyl)-1,4-diazepan-1-yl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 166217841
1-(3-methylphenyl)-6-methylsulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 136637867
1-tert-butyl-6-[4-(3-methoxyphenyl)piperazin-1-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137260725
2-[[1-(3-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 135873736
1-(3-chlorophenyl)-6-(3-oxobutan-2-ylsulfanyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137174486
3-[4-oxo-6-[[2-(trifluoromethoxy)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-1-yl]benzoic acid
CID 135884608
6-[[2-(2-methoxyphenyl)pyrrolidin-1-yl]methyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 136829763

Frequently Asked Questions

What is the IUPAC name of 6-(chloromethyl)-1-(3-methoxyphenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 6-(chloromethyl)-1-(3-methoxyphenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 166514772) is 6-(chloromethyl)-1-(3-methoxyphenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 6-(chloromethyl)-1-(3-methoxyphenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 6-(chloromethyl)-1-(3-methoxyphenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one is COc1cccc(-n2ncc3c(=O)[nH]c(CCl)nc32)c1.
What is the InChIKey of 6-(chloromethyl)-1-(3-methoxyphenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is VNIZQLWERDCLAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN4O2/c1-20-9-4-2-3-8(5-9)18-12-10(7-15-18)13(19)17-11(6-14)16-12/h2-5,7H,6H2,1H3,(H,16,17,19).
What are the key properties of 6-(chloromethyl)-1-(3-methoxyphenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
6-(chloromethyl)-1-(3-methoxyphenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 290.71 g/mol, XLogP of 1.86, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(chloromethyl)-1-(3-methoxyphenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 166514772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).