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

C21H17Cl3N4O3 — CID 135402972

IUPAC3-ethyl-6-[(3-hydroxy-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)c(O)c3)[nH]c(=O)c12
InChIInChI=1S/C21H17Cl3N4O3/c1-3-14-18-20(28(27-14)19-12(23)8-11(22)9-13(19)24)25-17(26-21(18)30)7-10-4-5-16(31-2)15(29)6-10/h4-6,8-9,29H,3,7H2,1-2H3,(H,25,26,30)
InChIKeyFJOZRBWUECWIBB-UHFFFAOYSA-N
MW479.75 g/mol
LogP4.94
Rot. Bonds5

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

3-ethyl-6-[(3-hydroxy-4-methoxyphenyl)methyl]-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 135402972) has the molecular formula C21H17Cl3N4O3 and a molecular weight of 479.75 g/mol. Its IUPAC name is 3-ethyl-6-[(3-hydroxy-4-methoxyphenyl)methyl]-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-ethyl-6-[(3-hydroxy-4-methoxyphenyl)methyl]-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID135402972
Molecular FormulaC21H17Cl3N4O3
Molecular Weight479.75 g/mol
Exact Mass478.04
IUPAC Name3-ethyl-6-[(3-hydroxy-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)c(O)c3)[nH]c(=O)c12
InChIInChI=1S/C21H17Cl3N4O3/c1-3-14-18-20(28(27-14)19-12(23)8-11(22)9-13(19)24)25-17(26-21(18)30)7-10-4-5-16(31-2)15(29)6-10/h4-6,8-9,29H,3,7H2,1-2H3,(H,25,26,30)
InChIKeyFJOZRBWUECWIBB-UHFFFAOYSA-N
XLogP4.94
TPSA93.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.75
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-6-[(3-hydroxy-4-methoxyphenyl)methyl]-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 3-ethyl-6-[(3-hydroxy-4-methoxyphenyl)methyl]-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 135402972) is 3-ethyl-6-[(3-hydroxy-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-[(3-hydroxy-4-methoxyphenyl)methyl]-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 3-ethyl-6-[(3-hydroxy-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)c(O)c3)[nH]c(=O)c12.
What is the InChIKey of 3-ethyl-6-[(3-hydroxy-4-methoxyphenyl)methyl]-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is FJOZRBWUECWIBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Cl3N4O3/c1-3-14-18-20(28(27-14)19-12(23)8-11(22)9-13(19)24)25-17(26-21(18)30)7-10-4-5-16(31-2)15(29)6-10/h4-6,8-9,29H,3,7H2,1-2H3,(H,25,26,30).
What are the key properties of 3-ethyl-6-[(3-hydroxy-4-methoxyphenyl)methyl]-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
3-ethyl-6-[(3-hydroxy-4-methoxyphenyl)methyl]-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 479.75 g/mol, XLogP of 4.94, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-6-[(3-hydroxy-4-methoxyphenyl)methyl]-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 135402972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).