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

C13H9Cl3N4O2 — CID 135402920

IUPAC3-(hydroxymethyl)-6-methyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCc1nc2c(c(CO)nn2-c2c(Cl)cc(Cl)cc2Cl)c(=O)[nH]1
InChIInChI=1S/C13H9Cl3N4O2/c1-5-17-12-10(13(22)18-5)9(4-21)19-20(12)11-7(15)2-6(14)3-8(11)16/h2-3,21H,4H2,1H3,(H,17,18,22)
InChIKeyKYOFPNUHZKSYLQ-UHFFFAOYSA-N
MW359.60 g/mol
LogP2.87
Rot. Bonds2

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

3-(hydroxymethyl)-6-methyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 135402920) has the molecular formula C13H9Cl3N4O2 and a molecular weight of 359.60 g/mol. Its IUPAC name is 3-(hydroxymethyl)-6-methyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-(hydroxymethyl)-6-methyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID135402920
Molecular FormulaC13H9Cl3N4O2
Molecular Weight359.60 g/mol
Exact Mass357.98
IUPAC Name3-(hydroxymethyl)-6-methyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCc1nc2c(c(CO)nn2-c2c(Cl)cc(Cl)cc2Cl)c(=O)[nH]1
InChIInChI=1S/C13H9Cl3N4O2/c1-5-17-12-10(13(22)18-5)9(4-21)19-20(12)11-7(15)2-6(14)3-8(11)16/h2-3,21H,4H2,1H3,(H,17,18,22)
InChIKeyKYOFPNUHZKSYLQ-UHFFFAOYSA-N
XLogP2.87
TPSA83.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.60
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(hydroxymethyl)-6-methyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 3-(hydroxymethyl)-6-methyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 135402920) is 3-(hydroxymethyl)-6-methyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 3-(hydroxymethyl)-6-methyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 3-(hydroxymethyl)-6-methyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one is Cc1nc2c(c(CO)nn2-c2c(Cl)cc(Cl)cc2Cl)c(=O)[nH]1.
What is the InChIKey of 3-(hydroxymethyl)-6-methyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is KYOFPNUHZKSYLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Cl3N4O2/c1-5-17-12-10(13(22)18-5)9(4-21)19-20(12)11-7(15)2-6(14)3-8(11)16/h2-3,21H,4H2,1H3,(H,17,18,22).
What are the key properties of 3-(hydroxymethyl)-6-methyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
3-(hydroxymethyl)-6-methyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 359.60 g/mol, XLogP of 2.87, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hydroxymethyl)-6-methyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 135402920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).