2-(hydroxymethyl)-5-[4-(N-methylanilino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]oxolan-3-one

C17H17N5O3 — CID 102334274

IUPAC2-(hydroxymethyl)-5-[4-(N-methylanilino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]oxolan-3-one
SMILESCN(c1ccccc1)c1ncnc2c(C3CC(=O)C(CO)O3)cnn12
InChIInChI=1S/C17H17N5O3/c1-21(11-5-3-2-4-6-11)17-19-10-18-16-12(8-20-22(16)17)14-7-13(24)15(9-23)25-14/h2-6,8,10,14-15,23H,7,9H2,1H3
InChIKeyQYCARHAMLPYCLV-UHFFFAOYSA-N
MW339.36 g/mol
LogP1.28
Rot. Bonds4

About 2-(hydroxymethyl)-5-[4-(N-methylanilino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]oxolan-3-one

2-(hydroxymethyl)-5-[4-(N-methylanilino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]oxolan-3-one (PubChem CID 102334274) has the molecular formula C17H17N5O3 and a molecular weight of 339.36 g/mol. Its IUPAC name is 2-(hydroxymethyl)-5-[4-(N-methylanilino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]oxolan-3-one.

Molecular Properties

Compound Name2-(hydroxymethyl)-5-[4-(N-methylanilino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]oxolan-3-one
PubChem CID102334274
Molecular FormulaC17H17N5O3
Molecular Weight339.36 g/mol
Exact Mass339.13
IUPAC Name2-(hydroxymethyl)-5-[4-(N-methylanilino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]oxolan-3-one
SMILESCN(c1ccccc1)c1ncnc2c(C3CC(=O)C(CO)O3)cnn12
InChIInChI=1S/C17H17N5O3/c1-21(11-5-3-2-4-6-11)17-19-10-18-16-12(8-20-22(16)17)14-7-13(24)15(9-23)25-14/h2-6,8,10,14-15,23H,7,9H2,1H3
InChIKeyQYCARHAMLPYCLV-UHFFFAOYSA-N
XLogP1.28
TPSA92.85 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.36
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-5-[4-(N-methylanilino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]oxolan-3-one?
The IUPAC name of 2-(hydroxymethyl)-5-[4-(N-methylanilino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]oxolan-3-one (CID 102334274) is 2-(hydroxymethyl)-5-[4-(N-methylanilino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]oxolan-3-one.
What is the SMILES notation for 2-(hydroxymethyl)-5-[4-(N-methylanilino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]oxolan-3-one?
The canonical SMILES for 2-(hydroxymethyl)-5-[4-(N-methylanilino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]oxolan-3-one is CN(c1ccccc1)c1ncnc2c(C3CC(=O)C(CO)O3)cnn12.
What is the InChIKey of 2-(hydroxymethyl)-5-[4-(N-methylanilino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]oxolan-3-one?
The InChIKey is QYCARHAMLPYCLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O3/c1-21(11-5-3-2-4-6-11)17-19-10-18-16-12(8-20-22(16)17)14-7-13(24)15(9-23)25-14/h2-6,8,10,14-15,23H,7,9H2,1H3.
What are the key properties of 2-(hydroxymethyl)-5-[4-(N-methylanilino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]oxolan-3-one?
2-(hydroxymethyl)-5-[4-(N-methylanilino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]oxolan-3-one has a molecular weight of 339.36 g/mol, XLogP of 1.28, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-5-[4-(N-methylanilino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]oxolan-3-one is sourced from PubChem (CID 102334274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).