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

C13H9Cl3N4O — CID 135456410

IUPAC3-methyl-1-phenyl-6-(trichloromethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCc1nn(-c2ccccc2)c2nc(C(Cl)(Cl)Cl)[nH]c(=O)c12
InChIInChI=1S/C13H9Cl3N4O/c1-7-9-10(17-12(13(14,15)16)18-11(9)21)20(19-7)8-5-3-2-4-6-8/h2-6H,1H3,(H,17,18,21)
InChIKeyBDQZRHHTEFRRCW-UHFFFAOYSA-N
MW343.60 g/mol
LogP3.24
Rot. Bonds1

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

3-methyl-1-phenyl-6-(trichloromethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 135456410) has the molecular formula C13H9Cl3N4O and a molecular weight of 343.60 g/mol. Its IUPAC name is 3-methyl-1-phenyl-6-(trichloromethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-methyl-1-phenyl-6-(trichloromethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID135456410
Molecular FormulaC13H9Cl3N4O
Molecular Weight343.60 g/mol
Exact Mass341.98
IUPAC Name3-methyl-1-phenyl-6-(trichloromethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCc1nn(-c2ccccc2)c2nc(C(Cl)(Cl)Cl)[nH]c(=O)c12
InChIInChI=1S/C13H9Cl3N4O/c1-7-9-10(17-12(13(14,15)16)18-11(9)21)20(19-7)8-5-3-2-4-6-8/h2-6H,1H3,(H,17,18,21)
InChIKeyBDQZRHHTEFRRCW-UHFFFAOYSA-N
XLogP3.24
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.60
LogP ≤ 53.24
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 3-methyl-1-phenyl-6-(trichloromethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 3-methyl-1-phenyl-6-(trichloromethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 135456410) is 3-methyl-1-phenyl-6-(trichloromethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 3-methyl-1-phenyl-6-(trichloromethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 3-methyl-1-phenyl-6-(trichloromethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one is Cc1nn(-c2ccccc2)c2nc(C(Cl)(Cl)Cl)[nH]c(=O)c12.
What is the InChIKey of 3-methyl-1-phenyl-6-(trichloromethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is BDQZRHHTEFRRCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Cl3N4O/c1-7-9-10(17-12(13(14,15)16)18-11(9)21)20(19-7)8-5-3-2-4-6-8/h2-6H,1H3,(H,17,18,21).
What are the key properties of 3-methyl-1-phenyl-6-(trichloromethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
3-methyl-1-phenyl-6-(trichloromethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 343.60 g/mol, XLogP of 3.24, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-phenyl-6-(trichloromethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 135456410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).