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

C22H19Cl3N4O3 — CID 135402969

IUPAC6-[(3,4-dimethoxyphenyl)methyl]-3-ethyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCCc1nn(-c2c(Cl)cc(Cl)cc2Cl)c2nc(Cc3ccc(OC)c(OC)c3)[nH]c(=O)c12
InChIInChI=1S/C22H19Cl3N4O3/c1-4-15-19-21(29(28-15)20-13(24)9-12(23)10-14(20)25)26-18(27-22(19)30)8-11-5-6-16(31-2)17(7-11)32-3/h5-7,9-10H,4,8H2,1-3H3,(H,26,27,30)
InChIKeySOVLJCLZSTVRJR-UHFFFAOYSA-N
MW493.78 g/mol
LogP5.24
Rot. Bonds6

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

6-[(3,4-dimethoxyphenyl)methyl]-3-ethyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 135402969) has the molecular formula C22H19Cl3N4O3 and a molecular weight of 493.78 g/mol. Its IUPAC name is 6-[(3,4-dimethoxyphenyl)methyl]-3-ethyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[(3,4-dimethoxyphenyl)methyl]-3-ethyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID135402969
Molecular FormulaC22H19Cl3N4O3
Molecular Weight493.78 g/mol
Exact Mass492.05
IUPAC Name6-[(3,4-dimethoxyphenyl)methyl]-3-ethyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCCc1nn(-c2c(Cl)cc(Cl)cc2Cl)c2nc(Cc3ccc(OC)c(OC)c3)[nH]c(=O)c12
InChIInChI=1S/C22H19Cl3N4O3/c1-4-15-19-21(29(28-15)20-13(24)9-12(23)10-14(20)25)26-18(27-22(19)30)8-11-5-6-16(31-2)17(7-11)32-3/h5-7,9-10H,4,8H2,1-3H3,(H,26,27,30)
InChIKeySOVLJCLZSTVRJR-UHFFFAOYSA-N
XLogP5.24
TPSA82.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.78
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[(3,4-dimethoxyphenyl)methyl]-3-ethyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 6-[(3,4-dimethoxyphenyl)methyl]-3-ethyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 135402969) is 6-[(3,4-dimethoxyphenyl)methyl]-3-ethyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 6-[(3,4-dimethoxyphenyl)methyl]-3-ethyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 6-[(3,4-dimethoxyphenyl)methyl]-3-ethyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one is CCc1nn(-c2c(Cl)cc(Cl)cc2Cl)c2nc(Cc3ccc(OC)c(OC)c3)[nH]c(=O)c12.
What is the InChIKey of 6-[(3,4-dimethoxyphenyl)methyl]-3-ethyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is SOVLJCLZSTVRJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19Cl3N4O3/c1-4-15-19-21(29(28-15)20-13(24)9-12(23)10-14(20)25)26-18(27-22(19)30)8-11-5-6-16(31-2)17(7-11)32-3/h5-7,9-10H,4,8H2,1-3H3,(H,26,27,30).
What are the key properties of 6-[(3,4-dimethoxyphenyl)methyl]-3-ethyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
6-[(3,4-dimethoxyphenyl)methyl]-3-ethyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 493.78 g/mol, XLogP of 5.24, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3,4-dimethoxyphenyl)methyl]-3-ethyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 135402969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).