6-[(4-methoxyphenyl)methyl]-3-propan-2-yl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one

C22H19Cl3N4O2 — CID 135401208

IUPAC6-[(4-methoxyphenyl)methyl]-3-propan-2-yl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCOc1ccc(Cc2nc3c(c(C(C)C)nn3-c3c(Cl)cc(Cl)cc3Cl)c(=O)[nH]2)cc1
InChIInChI=1S/C22H19Cl3N4O2/c1-11(2)19-18-21(29(28-19)20-15(24)9-13(23)10-16(20)25)26-17(27-22(18)30)8-12-4-6-14(31-3)7-5-12/h4-7,9-11H,8H2,1-3H3,(H,26,27,30)
InChIKeyJNZFKAISGYBGFQ-UHFFFAOYSA-N
MW477.78 g/mol
LogP5.79
Rot. Bonds5

About 6-[(4-methoxyphenyl)methyl]-3-propan-2-yl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one

6-[(4-methoxyphenyl)methyl]-3-propan-2-yl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 135401208) has the molecular formula C22H19Cl3N4O2 and a molecular weight of 477.78 g/mol. Its IUPAC name is 6-[(4-methoxyphenyl)methyl]-3-propan-2-yl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[(4-methoxyphenyl)methyl]-3-propan-2-yl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID135401208
Molecular FormulaC22H19Cl3N4O2
Molecular Weight477.78 g/mol
Exact Mass476.06
IUPAC Name6-[(4-methoxyphenyl)methyl]-3-propan-2-yl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCOc1ccc(Cc2nc3c(c(C(C)C)nn3-c3c(Cl)cc(Cl)cc3Cl)c(=O)[nH]2)cc1
InChIInChI=1S/C22H19Cl3N4O2/c1-11(2)19-18-21(29(28-19)20-15(24)9-13(23)10-16(20)25)26-17(27-22(18)30)8-12-4-6-14(31-3)7-5-12/h4-7,9-11H,8H2,1-3H3,(H,26,27,30)
InChIKeyJNZFKAISGYBGFQ-UHFFFAOYSA-N
XLogP5.79
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 ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[(4-methoxyphenyl)methyl]-3-propan-2-yl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 6-[(4-methoxyphenyl)methyl]-3-propan-2-yl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 135401208) is 6-[(4-methoxyphenyl)methyl]-3-propan-2-yl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 6-[(4-methoxyphenyl)methyl]-3-propan-2-yl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 6-[(4-methoxyphenyl)methyl]-3-propan-2-yl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one is COc1ccc(Cc2nc3c(c(C(C)C)nn3-c3c(Cl)cc(Cl)cc3Cl)c(=O)[nH]2)cc1.
What is the InChIKey of 6-[(4-methoxyphenyl)methyl]-3-propan-2-yl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is JNZFKAISGYBGFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19Cl3N4O2/c1-11(2)19-18-21(29(28-19)20-15(24)9-13(23)10-16(20)25)26-17(27-22(18)30)8-12-4-6-14(31-3)7-5-12/h4-7,9-11H,8H2,1-3H3,(H,26,27,30).
What are the key properties of 6-[(4-methoxyphenyl)methyl]-3-propan-2-yl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
6-[(4-methoxyphenyl)methyl]-3-propan-2-yl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 477.78 g/mol, XLogP of 5.79, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-methoxyphenyl)methyl]-3-propan-2-yl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 135401208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).