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

C22H20Cl3N5O — CID 135402964

IUPAC6-[[4-(dimethylamino)phenyl]methyl]-3-ethyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCCc1nn(-c2c(Cl)cc(Cl)cc2Cl)c2nc(Cc3ccc(N(C)C)cc3)[nH]c(=O)c12
InChIInChI=1S/C22H20Cl3N5O/c1-4-17-19-21(30(28-17)20-15(24)10-13(23)11-16(20)25)26-18(27-22(19)31)9-12-5-7-14(8-6-12)29(2)3/h5-8,10-11H,4,9H2,1-3H3,(H,26,27,31)
InChIKeyLNHVIDCEVQNJTK-UHFFFAOYSA-N
MW476.80 g/mol
LogP5.29
Rot. Bonds5

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

6-[[4-(dimethylamino)phenyl]methyl]-3-ethyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 135402964) has the molecular formula C22H20Cl3N5O and a molecular weight of 476.80 g/mol. Its IUPAC name is 6-[[4-(dimethylamino)phenyl]methyl]-3-ethyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[[4-(dimethylamino)phenyl]methyl]-3-ethyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID135402964
Molecular FormulaC22H20Cl3N5O
Molecular Weight476.80 g/mol
Exact Mass475.07
IUPAC Name6-[[4-(dimethylamino)phenyl]methyl]-3-ethyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCCc1nn(-c2c(Cl)cc(Cl)cc2Cl)c2nc(Cc3ccc(N(C)C)cc3)[nH]c(=O)c12
InChIInChI=1S/C22H20Cl3N5O/c1-4-17-19-21(30(28-17)20-15(24)10-13(23)11-16(20)25)26-18(27-22(19)31)9-12-5-7-14(8-6-12)29(2)3/h5-8,10-11H,4,9H2,1-3H3,(H,26,27,31)
InChIKeyLNHVIDCEVQNJTK-UHFFFAOYSA-N
XLogP5.29
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.80
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[[4-(dimethylamino)phenyl]methyl]-3-ethyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 6-[[4-(dimethylamino)phenyl]methyl]-3-ethyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 135402964) is 6-[[4-(dimethylamino)phenyl]methyl]-3-ethyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 6-[[4-(dimethylamino)phenyl]methyl]-3-ethyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 6-[[4-(dimethylamino)phenyl]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(N(C)C)cc3)[nH]c(=O)c12.
What is the InChIKey of 6-[[4-(dimethylamino)phenyl]methyl]-3-ethyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is LNHVIDCEVQNJTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Cl3N5O/c1-4-17-19-21(30(28-17)20-15(24)10-13(23)11-16(20)25)26-18(27-22(19)31)9-12-5-7-14(8-6-12)29(2)3/h5-8,10-11H,4,9H2,1-3H3,(H,26,27,31).
What are the key properties of 6-[[4-(dimethylamino)phenyl]methyl]-3-ethyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
6-[[4-(dimethylamino)phenyl]methyl]-3-ethyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 476.80 g/mol, XLogP of 5.29, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-(dimethylamino)phenyl]methyl]-3-ethyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 135402964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).