2-(3-chlorophenyl)-5-[[(4-fluorophenyl)methyl-methylamino]methyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one

C21H18ClFN4O — CID 46382045

IUPAC2-(3-chlorophenyl)-5-[[(4-fluorophenyl)methyl-methylamino]methyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCN(Cc1ccc(F)cc1)Cc1cc(=O)n2[nH]c(-c3cccc(Cl)c3)cc2n1
InChIInChI=1S/C21H18ClFN4O/c1-26(12-14-5-7-17(23)8-6-14)13-18-10-21(28)27-20(24-18)11-19(25-27)15-3-2-4-16(22)9-15/h2-11,25H,12-13H2,1H3
InChIKeyZFHVCLZNWXICRD-UHFFFAOYSA-N
MW396.85 g/mol
LogP4.11
Rot. Bonds5

About 2-(3-chlorophenyl)-5-[[(4-fluorophenyl)methyl-methylamino]methyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one

2-(3-chlorophenyl)-5-[[(4-fluorophenyl)methyl-methylamino]methyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 46382045) has the molecular formula C21H18ClFN4O and a molecular weight of 396.85 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-5-[[(4-fluorophenyl)methyl-methylamino]methyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name2-(3-chlorophenyl)-5-[[(4-fluorophenyl)methyl-methylamino]methyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one
PubChem CID46382045
Molecular FormulaC21H18ClFN4O
Molecular Weight396.85 g/mol
Exact Mass396.12
IUPAC Name2-(3-chlorophenyl)-5-[[(4-fluorophenyl)methyl-methylamino]methyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCN(Cc1ccc(F)cc1)Cc1cc(=O)n2[nH]c(-c3cccc(Cl)c3)cc2n1
InChIInChI=1S/C21H18ClFN4O/c1-26(12-14-5-7-17(23)8-6-14)13-18-10-21(28)27-20(24-18)11-19(25-27)15-3-2-4-16(22)9-15/h2-11,25H,12-13H2,1H3
InChIKeyZFHVCLZNWXICRD-UHFFFAOYSA-N
XLogP4.11
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.85
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-5-[[(4-fluorophenyl)methyl-methylamino]methyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 2-(3-chlorophenyl)-5-[[(4-fluorophenyl)methyl-methylamino]methyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one (CID 46382045) is 2-(3-chlorophenyl)-5-[[(4-fluorophenyl)methyl-methylamino]methyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 2-(3-chlorophenyl)-5-[[(4-fluorophenyl)methyl-methylamino]methyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 2-(3-chlorophenyl)-5-[[(4-fluorophenyl)methyl-methylamino]methyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one is CN(Cc1ccc(F)cc1)Cc1cc(=O)n2[nH]c(-c3cccc(Cl)c3)cc2n1.
What is the InChIKey of 2-(3-chlorophenyl)-5-[[(4-fluorophenyl)methyl-methylamino]methyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is ZFHVCLZNWXICRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClFN4O/c1-26(12-14-5-7-17(23)8-6-14)13-18-10-21(28)27-20(24-18)11-19(25-27)15-3-2-4-16(22)9-15/h2-11,25H,12-13H2,1H3.
What are the key properties of 2-(3-chlorophenyl)-5-[[(4-fluorophenyl)methyl-methylamino]methyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one?
2-(3-chlorophenyl)-5-[[(4-fluorophenyl)methyl-methylamino]methyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 396.85 g/mol, XLogP of 4.11, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-5-[[(4-fluorophenyl)methyl-methylamino]methyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 46382045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).