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

C21H17Cl3N4O2 — CID 135402961

IUPAC3-ethyl-6-[(4-methoxyphenyl)methyl]-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCCc1nn(-c2c(Cl)cc(Cl)cc2Cl)c2nc(Cc3ccc(OC)cc3)[nH]c(=O)c12
InChIInChI=1S/C21H17Cl3N4O2/c1-3-16-18-20(28(27-16)19-14(23)9-12(22)10-15(19)24)25-17(26-21(18)29)8-11-4-6-13(30-2)7-5-11/h4-7,9-10H,3,8H2,1-2H3,(H,25,26,29)
InChIKeyMYRDTGBYXRPRII-UHFFFAOYSA-N
MW463.75 g/mol
LogP5.23
Rot. Bonds5

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

3-ethyl-6-[(4-methoxyphenyl)methyl]-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 135402961) has the molecular formula C21H17Cl3N4O2 and a molecular weight of 463.75 g/mol. Its IUPAC name is 3-ethyl-6-[(4-methoxyphenyl)methyl]-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-ethyl-6-[(4-methoxyphenyl)methyl]-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID135402961
Molecular FormulaC21H17Cl3N4O2
Molecular Weight463.75 g/mol
Exact Mass462.04
IUPAC Name3-ethyl-6-[(4-methoxyphenyl)methyl]-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCCc1nn(-c2c(Cl)cc(Cl)cc2Cl)c2nc(Cc3ccc(OC)cc3)[nH]c(=O)c12
InChIInChI=1S/C21H17Cl3N4O2/c1-3-16-18-20(28(27-16)19-14(23)9-12(22)10-15(19)24)25-17(26-21(18)29)8-11-4-6-13(30-2)7-5-11/h4-7,9-10H,3,8H2,1-2H3,(H,25,26,29)
InChIKeyMYRDTGBYXRPRII-UHFFFAOYSA-N
XLogP5.23
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.75
LogP ≤ 55.23
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-methoxyphenyl)methyl]-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 3-ethyl-6-[(4-methoxyphenyl)methyl]-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 135402961) is 3-ethyl-6-[(4-methoxyphenyl)methyl]-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 3-ethyl-6-[(4-methoxyphenyl)methyl]-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 3-ethyl-6-[(4-methoxyphenyl)methyl]-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one is CCc1nn(-c2c(Cl)cc(Cl)cc2Cl)c2nc(Cc3ccc(OC)cc3)[nH]c(=O)c12.
What is the InChIKey of 3-ethyl-6-[(4-methoxyphenyl)methyl]-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is MYRDTGBYXRPRII-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Cl3N4O2/c1-3-16-18-20(28(27-16)19-14(23)9-12(22)10-15(19)24)25-17(26-21(18)29)8-11-4-6-13(30-2)7-5-11/h4-7,9-10H,3,8H2,1-2H3,(H,25,26,29).
What are the key properties of 3-ethyl-6-[(4-methoxyphenyl)methyl]-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
3-ethyl-6-[(4-methoxyphenyl)methyl]-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 463.75 g/mol, XLogP of 5.23, 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-methoxyphenyl)methyl]-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 135402961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).