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

C14H11Cl3N4O — CID 135402917

IUPAC3-ethyl-6-methyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCCc1nn(-c2c(Cl)cc(Cl)cc2Cl)c2nc(C)[nH]c(=O)c12
InChIInChI=1S/C14H11Cl3N4O/c1-3-10-11-13(18-6(2)19-14(11)22)21(20-10)12-8(16)4-7(15)5-9(12)17/h4-5H,3H2,1-2H3,(H,18,19,22)
InChIKeyJSHFCWULRGGKBE-UHFFFAOYSA-N
MW357.63 g/mol
LogP3.94
Rot. Bonds2

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

3-ethyl-6-methyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 135402917) has the molecular formula C14H11Cl3N4O and a molecular weight of 357.63 g/mol. Its IUPAC name is 3-ethyl-6-methyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-ethyl-6-methyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID135402917
Molecular FormulaC14H11Cl3N4O
Molecular Weight357.63 g/mol
Exact Mass356.00
IUPAC Name3-ethyl-6-methyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCCc1nn(-c2c(Cl)cc(Cl)cc2Cl)c2nc(C)[nH]c(=O)c12
InChIInChI=1S/C14H11Cl3N4O/c1-3-10-11-13(18-6(2)19-14(11)22)21(20-10)12-8(16)4-7(15)5-9(12)17/h4-5H,3H2,1-2H3,(H,18,19,22)
InChIKeyJSHFCWULRGGKBE-UHFFFAOYSA-N
XLogP3.94
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.63
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-6-methyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 3-ethyl-6-methyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 135402917) is 3-ethyl-6-methyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 3-ethyl-6-methyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 3-ethyl-6-methyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one is CCc1nn(-c2c(Cl)cc(Cl)cc2Cl)c2nc(C)[nH]c(=O)c12.
What is the InChIKey of 3-ethyl-6-methyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is JSHFCWULRGGKBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Cl3N4O/c1-3-10-11-13(18-6(2)19-14(11)22)21(20-10)12-8(16)4-7(15)5-9(12)17/h4-5H,3H2,1-2H3,(H,18,19,22).
What are the key properties of 3-ethyl-6-methyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
3-ethyl-6-methyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 357.63 g/mol, XLogP of 3.94, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-6-methyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 135402917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).