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

C20H15Cl3N4O3 — CID 135402971

IUPAC6-[(3,5-dihydroxyphenyl)methyl]-3-ethyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCCc1nn(-c2c(Cl)cc(Cl)cc2Cl)c2nc(Cc3cc(O)cc(O)c3)[nH]c(=O)c12
InChIInChI=1S/C20H15Cl3N4O3/c1-2-15-17-19(27(26-15)18-13(22)6-10(21)7-14(18)23)24-16(25-20(17)30)5-9-3-11(28)8-12(29)4-9/h3-4,6-8,28-29H,2,5H2,1H3,(H,24,25,30)
InChIKeyIAEDTIBMQBGVIX-UHFFFAOYSA-N
MW465.72 g/mol
LogP4.63
Rot. Bonds4

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

6-[(3,5-dihydroxyphenyl)methyl]-3-ethyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 135402971) has the molecular formula C20H15Cl3N4O3 and a molecular weight of 465.72 g/mol. Its IUPAC name is 6-[(3,5-dihydroxyphenyl)methyl]-3-ethyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[(3,5-dihydroxyphenyl)methyl]-3-ethyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID135402971
Molecular FormulaC20H15Cl3N4O3
Molecular Weight465.72 g/mol
Exact Mass464.02
IUPAC Name6-[(3,5-dihydroxyphenyl)methyl]-3-ethyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCCc1nn(-c2c(Cl)cc(Cl)cc2Cl)c2nc(Cc3cc(O)cc(O)c3)[nH]c(=O)c12
InChIInChI=1S/C20H15Cl3N4O3/c1-2-15-17-19(27(26-15)18-13(22)6-10(21)7-14(18)23)24-16(25-20(17)30)5-9-3-11(28)8-12(29)4-9/h3-4,6-8,28-29H,2,5H2,1H3,(H,24,25,30)
InChIKeyIAEDTIBMQBGVIX-UHFFFAOYSA-N
XLogP4.63
TPSA104.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.72
LogP ≤ 54.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[(3,5-dihydroxyphenyl)methyl]-3-ethyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 6-[(3,5-dihydroxyphenyl)methyl]-3-ethyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 135402971) is 6-[(3,5-dihydroxyphenyl)methyl]-3-ethyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 6-[(3,5-dihydroxyphenyl)methyl]-3-ethyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 6-[(3,5-dihydroxyphenyl)methyl]-3-ethyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one is CCc1nn(-c2c(Cl)cc(Cl)cc2Cl)c2nc(Cc3cc(O)cc(O)c3)[nH]c(=O)c12.
What is the InChIKey of 6-[(3,5-dihydroxyphenyl)methyl]-3-ethyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is IAEDTIBMQBGVIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15Cl3N4O3/c1-2-15-17-19(27(26-15)18-13(22)6-10(21)7-14(18)23)24-16(25-20(17)30)5-9-3-11(28)8-12(29)4-9/h3-4,6-8,28-29H,2,5H2,1H3,(H,24,25,30).
What are the key properties of 6-[(3,5-dihydroxyphenyl)methyl]-3-ethyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
6-[(3,5-dihydroxyphenyl)methyl]-3-ethyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 465.72 g/mol, XLogP of 4.63, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3,5-dihydroxyphenyl)methyl]-3-ethyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 135402971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).