3-amino-5-methyl-6-[(1-methylpyridin-1-ium-3-yl)methyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one chloride

C14H16ClN5O — CID 22392219

IUPAC3-amino-5-methyl-6-[(1-methylpyridin-1-ium-3-yl)methyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one chloride
SMILESCc1nc2c(N)c[nH]n2c(=O)c1Cc1ccc[n+](C)c1.[Cl-]
InChIInChI=1S/C14H15N5O.ClH/c1-9-11(6-10-4-3-5-18(2)8-10)14(20)19-13(17-9)12(15)7-16-19;/h3-5,7-8H,6,15H2,1-2H3;1H
InChIKeyXRCZTDJCUYLKJE-UHFFFAOYSA-N
MW305.77 g/mol
LogP-2.67
Rot. Bonds2

About 3-amino-5-methyl-6-[(1-methylpyridin-1-ium-3-yl)methyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one chloride

3-amino-5-methyl-6-[(1-methylpyridin-1-ium-3-yl)methyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one chloride (PubChem CID 22392219) has the molecular formula C14H16ClN5O and a molecular weight of 305.77 g/mol. Its IUPAC name is 3-amino-5-methyl-6-[(1-methylpyridin-1-ium-3-yl)methyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one chloride.

Molecular Properties

Compound Name3-amino-5-methyl-6-[(1-methylpyridin-1-ium-3-yl)methyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one chloride
PubChem CID22392219
Molecular FormulaC14H16ClN5O
Molecular Weight305.77 g/mol
Exact Mass305.10
IUPAC Name3-amino-5-methyl-6-[(1-methylpyridin-1-ium-3-yl)methyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one chloride
SMILESCc1nc2c(N)c[nH]n2c(=O)c1Cc1ccc[n+](C)c1.[Cl-]
InChIInChI=1S/C14H15N5O.ClH/c1-9-11(6-10-4-3-5-18(2)8-10)14(20)19-13(17-9)12(15)7-16-19;/h3-5,7-8H,6,15H2,1-2H3;1H
InChIKeyXRCZTDJCUYLKJE-UHFFFAOYSA-N
XLogP-2.67
TPSA80.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.77
LogP ≤ 5-2.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-amino-5-methyl-6-[(1-methylpyridin-1-ium-3-yl)methyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one;methyl sulfate
CID 22392261
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
3-bromo-6-[(4-fluorophenyl)methyl]-5-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 82273508
6-[(4-chlorophenyl)methyl]-5-methyl-3-pyridin-3-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 82273473
6-[(4-fluorophenyl)methyl]-5-methyl-3-pyridin-4-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 82273493
6-[(4-fluorophenyl)methyl]-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 82273430
5-methyl-6-[(4-methylphenyl)methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 3422239
2-amino-6-benzyl-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 620433
3-bromo-6-[(2-fluorophenyl)methyl]-5-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 82273505
6-[(4-chlorophenyl)methyl]-5-methyl-7-oxo-N-(pyridin-3-ylmethyl)-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 15999038
6-[(2-fluorophenyl)methyl]-5-methyl-3-pyridin-3-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 82273470
6-benzyl-2,5-dimethyl-3-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 155184493

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-methyl-6-[(1-methylpyridin-1-ium-3-yl)methyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one chloride?
The IUPAC name of 3-amino-5-methyl-6-[(1-methylpyridin-1-ium-3-yl)methyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one chloride (CID 22392219) is 3-amino-5-methyl-6-[(1-methylpyridin-1-ium-3-yl)methyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one chloride.
What is the SMILES notation for 3-amino-5-methyl-6-[(1-methylpyridin-1-ium-3-yl)methyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one chloride?
The canonical SMILES for 3-amino-5-methyl-6-[(1-methylpyridin-1-ium-3-yl)methyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one chloride is Cc1nc2c(N)c[nH]n2c(=O)c1Cc1ccc[n+](C)c1.[Cl-].
What is the InChIKey of 3-amino-5-methyl-6-[(1-methylpyridin-1-ium-3-yl)methyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one chloride?
The InChIKey is XRCZTDJCUYLKJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N5O.ClH/c1-9-11(6-10-4-3-5-18(2)8-10)14(20)19-13(17-9)12(15)7-16-19;/h3-5,7-8H,6,15H2,1-2H3;1H.
What are the key properties of 3-amino-5-methyl-6-[(1-methylpyridin-1-ium-3-yl)methyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one chloride?
3-amino-5-methyl-6-[(1-methylpyridin-1-ium-3-yl)methyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one chloride has a molecular weight of 305.77 g/mol, XLogP of -2.67, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-methyl-6-[(1-methylpyridin-1-ium-3-yl)methyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one chloride is sourced from PubChem (CID 22392219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).