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

C17H17Cl3N4O — CID 135402933

IUPAC3-ethyl-6-(2-methylpropyl)-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCCc1nn(-c2c(Cl)cc(Cl)cc2Cl)c2nc(CC(C)C)[nH]c(=O)c12
InChIInChI=1S/C17H17Cl3N4O/c1-4-12-14-16(21-13(5-8(2)3)22-17(14)25)24(23-12)15-10(19)6-9(18)7-11(15)20/h6-8H,4-5H2,1-3H3,(H,21,22,25)
InChIKeyBDNGEFWFWXEGJP-UHFFFAOYSA-N
MW399.71 g/mol
LogP4.83
Rot. Bonds4

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

3-ethyl-6-(2-methylpropyl)-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 135402933) has the molecular formula C17H17Cl3N4O and a molecular weight of 399.71 g/mol. Its IUPAC name is 3-ethyl-6-(2-methylpropyl)-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-ethyl-6-(2-methylpropyl)-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID135402933
Molecular FormulaC17H17Cl3N4O
Molecular Weight399.71 g/mol
Exact Mass398.05
IUPAC Name3-ethyl-6-(2-methylpropyl)-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCCc1nn(-c2c(Cl)cc(Cl)cc2Cl)c2nc(CC(C)C)[nH]c(=O)c12
InChIInChI=1S/C17H17Cl3N4O/c1-4-12-14-16(21-13(5-8(2)3)22-17(14)25)24(23-12)15-10(19)6-9(18)7-11(15)20/h6-8H,4-5H2,1-3H3,(H,21,22,25)
InChIKeyBDNGEFWFWXEGJP-UHFFFAOYSA-N
XLogP4.83
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.71
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-6-(2-methylpropyl)-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 3-ethyl-6-(2-methylpropyl)-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 135402933) is 3-ethyl-6-(2-methylpropyl)-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 3-ethyl-6-(2-methylpropyl)-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 3-ethyl-6-(2-methylpropyl)-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one is CCc1nn(-c2c(Cl)cc(Cl)cc2Cl)c2nc(CC(C)C)[nH]c(=O)c12.
What is the InChIKey of 3-ethyl-6-(2-methylpropyl)-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is BDNGEFWFWXEGJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Cl3N4O/c1-4-12-14-16(21-13(5-8(2)3)22-17(14)25)24(23-12)15-10(19)6-9(18)7-11(15)20/h6-8H,4-5H2,1-3H3,(H,21,22,25).
What are the key properties of 3-ethyl-6-(2-methylpropyl)-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
3-ethyl-6-(2-methylpropyl)-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 399.71 g/mol, XLogP of 4.83, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-6-(2-methylpropyl)-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 135402933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).