3-amino-6-[[1-(2-hydroxyethyl)pyridin-1-ium-3-yl]methyl]-5-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one;chloride;hydrochloride

C15H19Cl2N5O2 — CID 162319944

About 3-amino-6-[[1-(2-hydroxyethyl)pyridin-1-ium-3-yl]methyl]-5-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one;chloride;hydrochloride

3-amino-6-[[1-(2-hydroxyethyl)pyridin-1-ium-3-yl]methyl]-5-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one;chloride;hydrochloride (PubChem CID 162319944) has the molecular formula C15H19Cl2N5O2 and a molecular weight of 372.26 g/mol. Its IUPAC name is 3-amino-6-[[1-(2-hydroxyethyl)pyridin-1-ium-3-yl]methyl]-5-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one;chloride;hydrochloride.

Molecular Properties

• Compound Name: 3-amino-6-[[1-(2-hydroxyethyl)pyridin-1-ium-3-yl]methyl]-5-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one;chloride;hydrochloride
• PubChem CID: 162319944
• Molecular Formula: C15H19Cl2N5O2
• Molecular Weight: 372.26 g/mol
• Exact Mass: 371.09
• IUPAC Name: 3-amino-6-[[1-(2-hydroxyethyl)pyridin-1-ium-3-yl]methyl]-5-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one;chloride;hydrochloride
• SMILES: Cc1nc2c(N)c[nH]n2c(=O)c1Cc1ccc[n+](CCO)c1.Cl.[Cl-]
• InChI: InChI=1S/C15H17N5O2.2ClH/c1-10-12(7-11-3-2-4-19(9-11)5-6-21)15(22)20-14(18-10)13(16)8-17-20;;/h2-4,8-9,21H,5-7,16H2,1H3;2*1H
• InChIKey: JZJAWOQGXSKEBW-UHFFFAOYSA-N
• XLogP: -2.79
• TPSA: 100.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	372.26
LogP ≤ 5	-2.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-amino-6-[[1-(2-hydroxyethyl)pyridin-1-ium-3-yl]methyl]-5-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one;chloride;hydrochloride?

The IUPAC name of 3-amino-6-[[1-(2-hydroxyethyl)pyridin-1-ium-3-yl]methyl]-5-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one;chloride;hydrochloride (CID 162319944) is 3-amino-6-[[1-(2-hydroxyethyl)pyridin-1-ium-3-yl]methyl]-5-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one;chloride;hydrochloride.

What is the SMILES notation for 3-amino-6-[[1-(2-hydroxyethyl)pyridin-1-ium-3-yl]methyl]-5-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one;chloride;hydrochloride?

The canonical SMILES for 3-amino-6-[[1-(2-hydroxyethyl)pyridin-1-ium-3-yl]methyl]-5-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one;chloride;hydrochloride is Cc1nc2c(N)c[nH]n2c(=O)c1Cc1ccc[n+](CCO)c1.Cl.[Cl-].

What is the InChIKey of 3-amino-6-[[1-(2-hydroxyethyl)pyridin-1-ium-3-yl]methyl]-5-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one;chloride;hydrochloride?

The InChIKey is JZJAWOQGXSKEBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5O2.2ClH/c1-10-12(7-11-3-2-4-19(9-11)5-6-21)15(22)20-14(18-10)13(16)8-17-20;;/h2-4,8-9,21H,5-7,16H2,1H3;2*1H.

What are the key properties of 3-amino-6-[[1-(2-hydroxyethyl)pyridin-1-ium-3-yl]methyl]-5-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one;chloride;hydrochloride?

3-amino-6-[[1-(2-hydroxyethyl)pyridin-1-ium-3-yl]methyl]-5-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one;chloride;hydrochloride has a molecular weight of 372.26 g/mol, XLogP of -2.79, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-6-[[1-(2-hydroxyethyl)pyridin-1-ium-3-yl]methyl]-5-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one;chloride;hydrochloride is sourced from PubChem (CID 162319944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).