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

C19H13Cl3N4O — CID 135402915

IUPAC3-benzyl-6-methyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCc1nc2c(c(Cc3ccccc3)nn2-c2c(Cl)cc(Cl)cc2Cl)c(=O)[nH]1
InChIInChI=1S/C19H13Cl3N4O/c1-10-23-18-16(19(27)24-10)15(7-11-5-3-2-4-6-11)25-26(18)17-13(21)8-12(20)9-14(17)22/h2-6,8-9H,7H2,1H3,(H,23,24,27)
InChIKeyFWZBCYRRGBYKGI-UHFFFAOYSA-N
MW419.70 g/mol
LogP4.97
Rot. Bonds3

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

3-benzyl-6-methyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 135402915) has the molecular formula C19H13Cl3N4O and a molecular weight of 419.70 g/mol. Its IUPAC name is 3-benzyl-6-methyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-benzyl-6-methyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID135402915
Molecular FormulaC19H13Cl3N4O
Molecular Weight419.70 g/mol
Exact Mass418.02
IUPAC Name3-benzyl-6-methyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCc1nc2c(c(Cc3ccccc3)nn2-c2c(Cl)cc(Cl)cc2Cl)c(=O)[nH]1
InChIInChI=1S/C19H13Cl3N4O/c1-10-23-18-16(19(27)24-10)15(7-11-5-3-2-4-6-11)25-26(18)17-13(21)8-12(20)9-14(17)22/h2-6,8-9H,7H2,1H3,(H,23,24,27)
InChIKeyFWZBCYRRGBYKGI-UHFFFAOYSA-N
XLogP4.97
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.70
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-6-methyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 3-benzyl-6-methyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 135402915) is 3-benzyl-6-methyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 3-benzyl-6-methyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 3-benzyl-6-methyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one is Cc1nc2c(c(Cc3ccccc3)nn2-c2c(Cl)cc(Cl)cc2Cl)c(=O)[nH]1.
What is the InChIKey of 3-benzyl-6-methyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is FWZBCYRRGBYKGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13Cl3N4O/c1-10-23-18-16(19(27)24-10)15(7-11-5-3-2-4-6-11)25-26(18)17-13(21)8-12(20)9-14(17)22/h2-6,8-9H,7H2,1H3,(H,23,24,27).
What are the key properties of 3-benzyl-6-methyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
3-benzyl-6-methyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 419.70 g/mol, XLogP of 4.97, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-6-methyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 135402915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).