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

C18H15Cl3N6O — CID 135402946

IUPAC3-ethyl-6-[2-(1H-imidazol-5-yl)ethyl]-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCCc1nn(-c2c(Cl)cc(Cl)cc2Cl)c2nc(CCc3cnc[nH]3)[nH]c(=O)c12
InChIInChI=1S/C18H15Cl3N6O/c1-2-13-15-17(27(26-13)16-11(20)5-9(19)6-12(16)21)24-14(25-18(15)28)4-3-10-7-22-8-23-10/h5-8H,2-4H2,1H3,(H,22,23)(H,24,25,28)
InChIKeyHFKLWNXZLWTEPV-UHFFFAOYSA-N
MW437.72 g/mol
LogP4.14
Rot. Bonds5

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

3-ethyl-6-[2-(1H-imidazol-5-yl)ethyl]-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 135402946) has the molecular formula C18H15Cl3N6O and a molecular weight of 437.72 g/mol. Its IUPAC name is 3-ethyl-6-[2-(1H-imidazol-5-yl)ethyl]-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-ethyl-6-[2-(1H-imidazol-5-yl)ethyl]-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID135402946
Molecular FormulaC18H15Cl3N6O
Molecular Weight437.72 g/mol
Exact Mass436.04
IUPAC Name3-ethyl-6-[2-(1H-imidazol-5-yl)ethyl]-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCCc1nn(-c2c(Cl)cc(Cl)cc2Cl)c2nc(CCc3cnc[nH]3)[nH]c(=O)c12
InChIInChI=1S/C18H15Cl3N6O/c1-2-13-15-17(27(26-13)16-11(20)5-9(19)6-12(16)21)24-14(25-18(15)28)4-3-10-7-22-8-23-10/h5-8H,2-4H2,1H3,(H,22,23)(H,24,25,28)
InChIKeyHFKLWNXZLWTEPV-UHFFFAOYSA-N
XLogP4.14
TPSA92.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.72
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-6-[2-(1H-imidazol-5-yl)ethyl]-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 3-ethyl-6-[2-(1H-imidazol-5-yl)ethyl]-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 135402946) is 3-ethyl-6-[2-(1H-imidazol-5-yl)ethyl]-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 3-ethyl-6-[2-(1H-imidazol-5-yl)ethyl]-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 3-ethyl-6-[2-(1H-imidazol-5-yl)ethyl]-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one is CCc1nn(-c2c(Cl)cc(Cl)cc2Cl)c2nc(CCc3cnc[nH]3)[nH]c(=O)c12.
What is the InChIKey of 3-ethyl-6-[2-(1H-imidazol-5-yl)ethyl]-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is HFKLWNXZLWTEPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Cl3N6O/c1-2-13-15-17(27(26-13)16-11(20)5-9(19)6-12(16)21)24-14(25-18(15)28)4-3-10-7-22-8-23-10/h5-8H,2-4H2,1H3,(H,22,23)(H,24,25,28).
What are the key properties of 3-ethyl-6-[2-(1H-imidazol-5-yl)ethyl]-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
3-ethyl-6-[2-(1H-imidazol-5-yl)ethyl]-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 437.72 g/mol, XLogP of 4.14, 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-(1H-imidazol-5-yl)ethyl]-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 135402946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).