1-(2-chlorophenyl)-3-methyl-6-(trichloromethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one

C13H8Cl4N4O — CID 135526652

IUPAC1-(2-chlorophenyl)-3-methyl-6-(trichloromethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCc1nn(-c2ccccc2Cl)c2nc(C(Cl)(Cl)Cl)[nH]c(=O)c12
InChIInChI=1S/C13H8Cl4N4O/c1-6-9-10(18-12(13(15,16)17)19-11(9)22)21(20-6)8-5-3-2-4-7(8)14/h2-5H,1H3,(H,18,19,22)
InChIKeyVHOACPLNPUMGNK-UHFFFAOYSA-N
MW378.05 g/mol
LogP3.90
Rot. Bonds1

About 1-(2-chlorophenyl)-3-methyl-6-(trichloromethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one

1-(2-chlorophenyl)-3-methyl-6-(trichloromethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 135526652) has the molecular formula C13H8Cl4N4O and a molecular weight of 378.05 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-3-methyl-6-(trichloromethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name1-(2-chlorophenyl)-3-methyl-6-(trichloromethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID135526652
Molecular FormulaC13H8Cl4N4O
Molecular Weight378.05 g/mol
Exact Mass375.95
IUPAC Name1-(2-chlorophenyl)-3-methyl-6-(trichloromethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCc1nn(-c2ccccc2Cl)c2nc(C(Cl)(Cl)Cl)[nH]c(=O)c12
InChIInChI=1S/C13H8Cl4N4O/c1-6-9-10(18-12(13(15,16)17)19-11(9)22)21(20-6)8-5-3-2-4-7(8)14/h2-5H,1H3,(H,18,19,22)
InChIKeyVHOACPLNPUMGNK-UHFFFAOYSA-N
XLogP3.90
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.05
LogP ≤ 53.90
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 1-(2-chlorophenyl)-3-methyl-6-(trichloromethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 1-(2-chlorophenyl)-3-methyl-6-(trichloromethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 135526652) is 1-(2-chlorophenyl)-3-methyl-6-(trichloromethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 1-(2-chlorophenyl)-3-methyl-6-(trichloromethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 1-(2-chlorophenyl)-3-methyl-6-(trichloromethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one is Cc1nn(-c2ccccc2Cl)c2nc(C(Cl)(Cl)Cl)[nH]c(=O)c12.
What is the InChIKey of 1-(2-chlorophenyl)-3-methyl-6-(trichloromethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is VHOACPLNPUMGNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8Cl4N4O/c1-6-9-10(18-12(13(15,16)17)19-11(9)22)21(20-6)8-5-3-2-4-7(8)14/h2-5H,1H3,(H,18,19,22).
What are the key properties of 1-(2-chlorophenyl)-3-methyl-6-(trichloromethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
1-(2-chlorophenyl)-3-methyl-6-(trichloromethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 378.05 g/mol, XLogP of 3.90, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-3-methyl-6-(trichloromethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 135526652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).