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

C21H17Cl3N4O2 — CID 135402951

IUPAC3-ethyl-6-[[2-(hydroxymethyl)phenyl]methyl]-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCCc1nn(-c2c(Cl)cc(Cl)cc2Cl)c2nc(Cc3ccccc3CO)[nH]c(=O)c12
InChIInChI=1S/C21H17Cl3N4O2/c1-2-16-18-20(28(27-16)19-14(23)8-13(22)9-15(19)24)25-17(26-21(18)30)7-11-5-3-4-6-12(11)10-29/h3-6,8-9,29H,2,7,10H2,1H3,(H,25,26,30)
InChIKeyTYIGVUBZPQNYTD-UHFFFAOYSA-N
MW463.75 g/mol
LogP4.71
Rot. Bonds5

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

3-ethyl-6-[[2-(hydroxymethyl)phenyl]methyl]-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 135402951) has the molecular formula C21H17Cl3N4O2 and a molecular weight of 463.75 g/mol. Its IUPAC name is 3-ethyl-6-[[2-(hydroxymethyl)phenyl]methyl]-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-ethyl-6-[[2-(hydroxymethyl)phenyl]methyl]-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID135402951
Molecular FormulaC21H17Cl3N4O2
Molecular Weight463.75 g/mol
Exact Mass462.04
IUPAC Name3-ethyl-6-[[2-(hydroxymethyl)phenyl]methyl]-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCCc1nn(-c2c(Cl)cc(Cl)cc2Cl)c2nc(Cc3ccccc3CO)[nH]c(=O)c12
InChIInChI=1S/C21H17Cl3N4O2/c1-2-16-18-20(28(27-16)19-14(23)8-13(22)9-15(19)24)25-17(26-21(18)30)7-11-5-3-4-6-12(11)10-29/h3-6,8-9,29H,2,7,10H2,1H3,(H,25,26,30)
InChIKeyTYIGVUBZPQNYTD-UHFFFAOYSA-N
XLogP4.71
TPSA83.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.75
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

6-(3,4-Dihydroxybenzyl)-3-ethyl-1-(2,4,6-trichlorophenyl)-1H-pyrazolo[3,4-D]pyrimidin-4(5H)-one
CID 135402970
6-benzyl-3-ethyl-1-(2,4,6-trichlorophenyl)-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one
CID 135402947
Pyrazolo[3,4-d]pyrimidin-4-one deriv. 19d
CID 135402953
3-ethyl-6-[(3-methoxyphenyl)methyl]-1-(2,4,6-trichlorophenyl)-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one
CID 135402956
6-[(3-aminophenyl)methyl]-3-ethyl-1-(2,4,6-trichlorophenyl)-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one
CID 135402957
Pyrazolo[3,4-d]pyrimidin-4-one deriv. 19k
CID 135402960
Pyrazolo[3,4-d]pyrimidin-4-one deriv. 19m
CID 135402962
Pyrazolo[3,4-d]pyrimidin-4-one deriv. 22p
CID 135402967
Pyrazolo[3,4-d]pyrimidin-4-one deriv. 19t
CID 135402971
3-ethyl-6-[(3-hydroxyphenyl)methyl]-1-(2,4,6-trichlorophenyl)-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one
CID 135402974
Pyrazolo[3,4-d]pyrimidin-4-one deriv. 24a
CID 135402976
3-ethyl-6-(4-hydroxybutyl)-1-(2,4,6-trichlorophenyl)-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one
CID 135402939

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-6-[[2-(hydroxymethyl)phenyl]methyl]-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 3-ethyl-6-[[2-(hydroxymethyl)phenyl]methyl]-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 135402951) is 3-ethyl-6-[[2-(hydroxymethyl)phenyl]methyl]-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 3-ethyl-6-[[2-(hydroxymethyl)phenyl]methyl]-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 3-ethyl-6-[[2-(hydroxymethyl)phenyl]methyl]-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one is CCc1nn(-c2c(Cl)cc(Cl)cc2Cl)c2nc(Cc3ccccc3CO)[nH]c(=O)c12.
What is the InChIKey of 3-ethyl-6-[[2-(hydroxymethyl)phenyl]methyl]-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is TYIGVUBZPQNYTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Cl3N4O2/c1-2-16-18-20(28(27-16)19-14(23)8-13(22)9-15(19)24)25-17(26-21(18)30)7-11-5-3-4-6-12(11)10-29/h3-6,8-9,29H,2,7,10H2,1H3,(H,25,26,30).
What are the key properties of 3-ethyl-6-[[2-(hydroxymethyl)phenyl]methyl]-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
3-ethyl-6-[[2-(hydroxymethyl)phenyl]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 4.71, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-6-[[2-(hydroxymethyl)phenyl]methyl]-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 135402951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).