2-tert-butyl-5-(fluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one

C11H14FN3O — CID 22287709

IUPAC2-tert-butyl-5-(fluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCC(C)(C)c1cc2nc(CF)cc(=O)n2[nH]1
InChIInChI=1S/C11H14FN3O/c1-11(2,3)8-5-9-13-7(6-12)4-10(16)15(9)14-8/h4-5,14H,6H2,1-3H3
InChIKeyNNGHOJGHJQHHAT-UHFFFAOYSA-N
MW223.25 g/mol
LogP1.79
Rot. Bonds1

About 2-tert-butyl-5-(fluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one

2-tert-butyl-5-(fluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 22287709) has the molecular formula C11H14FN3O and a molecular weight of 223.25 g/mol. Its IUPAC name is 2-tert-butyl-5-(fluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name2-tert-butyl-5-(fluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
PubChem CID22287709
Molecular FormulaC11H14FN3O
Molecular Weight223.25 g/mol
Exact Mass223.11
IUPAC Name2-tert-butyl-5-(fluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCC(C)(C)c1cc2nc(CF)cc(=O)n2[nH]1
InChIInChI=1S/C11H14FN3O/c1-11(2,3)8-5-9-13-7(6-12)4-10(16)15(9)14-8/h4-5,14H,6H2,1-3H3
InChIKeyNNGHOJGHJQHHAT-UHFFFAOYSA-N
XLogP1.79
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.25
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-(fluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 2-tert-butyl-5-(fluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one (CID 22287709) is 2-tert-butyl-5-(fluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 2-tert-butyl-5-(fluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 2-tert-butyl-5-(fluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one is CC(C)(C)c1cc2nc(CF)cc(=O)n2[nH]1.
What is the InChIKey of 2-tert-butyl-5-(fluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is NNGHOJGHJQHHAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14FN3O/c1-11(2,3)8-5-9-13-7(6-12)4-10(16)15(9)14-8/h4-5,14H,6H2,1-3H3.
What are the key properties of 2-tert-butyl-5-(fluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
2-tert-butyl-5-(fluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 223.25 g/mol, XLogP of 1.79, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-(fluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 22287709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).