5-[[benzyl(methyl)amino]methyl]-2-(3-chlorophenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one

C21H19ClN4O — CID 46382015

IUPAC5-[[benzyl(methyl)amino]methyl]-2-(3-chlorophenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCN(Cc1ccccc1)Cc1cc(=O)n2[nH]c(-c3cccc(Cl)c3)cc2n1
InChIInChI=1S/C21H19ClN4O/c1-25(13-15-6-3-2-4-7-15)14-18-11-21(27)26-20(23-18)12-19(24-26)16-8-5-9-17(22)10-16/h2-12,24H,13-14H2,1H3
InChIKeyZVTDCDQYMGXWEG-UHFFFAOYSA-N
MW378.86 g/mol
LogP3.97
Rot. Bonds5

About 5-[[benzyl(methyl)amino]methyl]-2-(3-chlorophenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one

5-[[benzyl(methyl)amino]methyl]-2-(3-chlorophenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 46382015) has the molecular formula C21H19ClN4O and a molecular weight of 378.86 g/mol. Its IUPAC name is 5-[[benzyl(methyl)amino]methyl]-2-(3-chlorophenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-[[benzyl(methyl)amino]methyl]-2-(3-chlorophenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
PubChem CID46382015
Molecular FormulaC21H19ClN4O
Molecular Weight378.86 g/mol
Exact Mass378.12
IUPAC Name5-[[benzyl(methyl)amino]methyl]-2-(3-chlorophenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCN(Cc1ccccc1)Cc1cc(=O)n2[nH]c(-c3cccc(Cl)c3)cc2n1
InChIInChI=1S/C21H19ClN4O/c1-25(13-15-6-3-2-4-7-15)14-18-11-21(27)26-20(23-18)12-19(24-26)16-8-5-9-17(22)10-16/h2-12,24H,13-14H2,1H3
InChIKeyZVTDCDQYMGXWEG-UHFFFAOYSA-N
XLogP3.97
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.86
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[[benzyl(methyl)amino]methyl]-2-(3-chlorophenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 5-[[benzyl(methyl)amino]methyl]-2-(3-chlorophenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one (CID 46382015) is 5-[[benzyl(methyl)amino]methyl]-2-(3-chlorophenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 5-[[benzyl(methyl)amino]methyl]-2-(3-chlorophenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 5-[[benzyl(methyl)amino]methyl]-2-(3-chlorophenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one is CN(Cc1ccccc1)Cc1cc(=O)n2[nH]c(-c3cccc(Cl)c3)cc2n1.
What is the InChIKey of 5-[[benzyl(methyl)amino]methyl]-2-(3-chlorophenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is ZVTDCDQYMGXWEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN4O/c1-25(13-15-6-3-2-4-7-15)14-18-11-21(27)26-20(23-18)12-19(24-26)16-8-5-9-17(22)10-16/h2-12,24H,13-14H2,1H3.
What are the key properties of 5-[[benzyl(methyl)amino]methyl]-2-(3-chlorophenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
5-[[benzyl(methyl)amino]methyl]-2-(3-chlorophenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 378.86 g/mol, XLogP of 3.97, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[benzyl(methyl)amino]methyl]-2-(3-chlorophenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 46382015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).