3-ethyl-6-[(4-methoxy-3-methylphenyl)methyl]-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one

C22H19Cl3N4O2 — CID 135402965

IUPAC3-ethyl-6-[(4-methoxy-3-methylphenyl)methyl]-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCCc1nn(-c2c(Cl)cc(Cl)cc2Cl)c2nc(Cc3ccc(OC)c(C)c3)[nH]c(=O)c12
InChIInChI=1S/C22H19Cl3N4O2/c1-4-16-19-21(29(28-16)20-14(24)9-13(23)10-15(20)25)26-18(27-22(19)30)8-12-5-6-17(31-3)11(2)7-12/h5-7,9-10H,4,8H2,1-3H3,(H,26,27,30)
InChIKeyNHCOZCJPPTVVOW-UHFFFAOYSA-N
MW477.78 g/mol
LogP5.54
Rot. Bonds5

About 3-ethyl-6-[(4-methoxy-3-methylphenyl)methyl]-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one

3-ethyl-6-[(4-methoxy-3-methylphenyl)methyl]-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 135402965) has the molecular formula C22H19Cl3N4O2 and a molecular weight of 477.78 g/mol. Its IUPAC name is 3-ethyl-6-[(4-methoxy-3-methylphenyl)methyl]-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-ethyl-6-[(4-methoxy-3-methylphenyl)methyl]-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID135402965
Molecular FormulaC22H19Cl3N4O2
Molecular Weight477.78 g/mol
Exact Mass476.06
IUPAC Name3-ethyl-6-[(4-methoxy-3-methylphenyl)methyl]-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCCc1nn(-c2c(Cl)cc(Cl)cc2Cl)c2nc(Cc3ccc(OC)c(C)c3)[nH]c(=O)c12
InChIInChI=1S/C22H19Cl3N4O2/c1-4-16-19-21(29(28-16)20-14(24)9-13(23)10-15(20)25)26-18(27-22(19)30)8-12-5-6-17(31-3)11(2)7-12/h5-7,9-10H,4,8H2,1-3H3,(H,26,27,30)
InChIKeyNHCOZCJPPTVVOW-UHFFFAOYSA-N
XLogP5.54
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.78
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-6-[(4-methoxy-3-methylphenyl)methyl]-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 3-ethyl-6-[(4-methoxy-3-methylphenyl)methyl]-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 135402965) is 3-ethyl-6-[(4-methoxy-3-methylphenyl)methyl]-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 3-ethyl-6-[(4-methoxy-3-methylphenyl)methyl]-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 3-ethyl-6-[(4-methoxy-3-methylphenyl)methyl]-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one is CCc1nn(-c2c(Cl)cc(Cl)cc2Cl)c2nc(Cc3ccc(OC)c(C)c3)[nH]c(=O)c12.
What is the InChIKey of 3-ethyl-6-[(4-methoxy-3-methylphenyl)methyl]-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is NHCOZCJPPTVVOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19Cl3N4O2/c1-4-16-19-21(29(28-16)20-14(24)9-13(23)10-15(20)25)26-18(27-22(19)30)8-12-5-6-17(31-3)11(2)7-12/h5-7,9-10H,4,8H2,1-3H3,(H,26,27,30).
What are the key properties of 3-ethyl-6-[(4-methoxy-3-methylphenyl)methyl]-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
3-ethyl-6-[(4-methoxy-3-methylphenyl)methyl]-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 477.78 g/mol, XLogP of 5.54, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-6-[(4-methoxy-3-methylphenyl)methyl]-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 135402965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).