5-[[(4-fluorophenyl)methyl-(2-methylpropyl)amino]methyl]-2-(3-methylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one

C25H27FN4O — CID 46382027

IUPAC5-[[(4-fluorophenyl)methyl-(2-methylpropyl)amino]methyl]-2-(3-methylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCc1cccc(-c2cc3nc(CN(Cc4ccc(F)cc4)CC(C)C)cc(=O)n3[nH]2)c1
InChIInChI=1S/C25H27FN4O/c1-17(2)14-29(15-19-7-9-21(26)10-8-19)16-22-12-25(31)30-24(27-22)13-23(28-30)20-6-4-5-18(3)11-20/h4-13,17,28H,14-16H2,1-3H3
InChIKeyYGQQCOGUUYPOSW-UHFFFAOYSA-N
MW418.52 g/mol
LogP4.80
Rot. Bonds7

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

5-[[(4-fluorophenyl)methyl-(2-methylpropyl)amino]methyl]-2-(3-methylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 46382027) has the molecular formula C25H27FN4O and a molecular weight of 418.52 g/mol. Its IUPAC name is 5-[[(4-fluorophenyl)methyl-(2-methylpropyl)amino]methyl]-2-(3-methylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-[[(4-fluorophenyl)methyl-(2-methylpropyl)amino]methyl]-2-(3-methylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
PubChem CID46382027
Molecular FormulaC25H27FN4O
Molecular Weight418.52 g/mol
Exact Mass418.22
IUPAC Name5-[[(4-fluorophenyl)methyl-(2-methylpropyl)amino]methyl]-2-(3-methylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCc1cccc(-c2cc3nc(CN(Cc4ccc(F)cc4)CC(C)C)cc(=O)n3[nH]2)c1
InChIInChI=1S/C25H27FN4O/c1-17(2)14-29(15-19-7-9-21(26)10-8-19)16-22-12-25(31)30-24(27-22)13-23(28-30)20-6-4-5-18(3)11-20/h4-13,17,28H,14-16H2,1-3H3
InChIKeyYGQQCOGUUYPOSW-UHFFFAOYSA-N
XLogP4.80
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[[(4-fluorophenyl)methyl-(2-methylpropyl)amino]methyl]-2-(3-methylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 5-[[(4-fluorophenyl)methyl-(2-methylpropyl)amino]methyl]-2-(3-methylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one (CID 46382027) is 5-[[(4-fluorophenyl)methyl-(2-methylpropyl)amino]methyl]-2-(3-methylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 5-[[(4-fluorophenyl)methyl-(2-methylpropyl)amino]methyl]-2-(3-methylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 5-[[(4-fluorophenyl)methyl-(2-methylpropyl)amino]methyl]-2-(3-methylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one is Cc1cccc(-c2cc3nc(CN(Cc4ccc(F)cc4)CC(C)C)cc(=O)n3[nH]2)c1.
What is the InChIKey of 5-[[(4-fluorophenyl)methyl-(2-methylpropyl)amino]methyl]-2-(3-methylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is YGQQCOGUUYPOSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN4O/c1-17(2)14-29(15-19-7-9-21(26)10-8-19)16-22-12-25(31)30-24(27-22)13-23(28-30)20-6-4-5-18(3)11-20/h4-13,17,28H,14-16H2,1-3H3.
What are the key properties of 5-[[(4-fluorophenyl)methyl-(2-methylpropyl)amino]methyl]-2-(3-methylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
5-[[(4-fluorophenyl)methyl-(2-methylpropyl)amino]methyl]-2-(3-methylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 418.52 g/mol, XLogP of 4.80, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(4-fluorophenyl)methyl-(2-methylpropyl)amino]methyl]-2-(3-methylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 46382027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).