2-methyl-5-[(2,3,5,6-tetrafluorophenoxy)methyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one

C14H9F4N3O2 — CID 87180943

IUPAC2-methyl-5-[(2,3,5,6-tetrafluorophenoxy)methyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCc1cc2nc(COc3c(F)c(F)cc(F)c3F)cc(=O)n2[nH]1
InChIInChI=1S/C14H9F4N3O2/c1-6-2-10-19-7(3-11(22)21(10)20-6)5-23-14-12(17)8(15)4-9(16)13(14)18/h2-4,20H,5H2,1H3
InChIKeyJICKOUQFJMAUSJ-UHFFFAOYSA-N
MW327.24 g/mol
LogP2.47
Rot. Bonds3

About 2-methyl-5-[(2,3,5,6-tetrafluorophenoxy)methyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one

2-methyl-5-[(2,3,5,6-tetrafluorophenoxy)methyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 87180943) has the molecular formula C14H9F4N3O2 and a molecular weight of 327.24 g/mol. Its IUPAC name is 2-methyl-5-[(2,3,5,6-tetrafluorophenoxy)methyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name2-methyl-5-[(2,3,5,6-tetrafluorophenoxy)methyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one
PubChem CID87180943
Molecular FormulaC14H9F4N3O2
Molecular Weight327.24 g/mol
Exact Mass327.06
IUPAC Name2-methyl-5-[(2,3,5,6-tetrafluorophenoxy)methyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCc1cc2nc(COc3c(F)c(F)cc(F)c3F)cc(=O)n2[nH]1
InChIInChI=1S/C14H9F4N3O2/c1-6-2-10-19-7(3-11(22)21(10)20-6)5-23-14-12(17)8(15)4-9(16)13(14)18/h2-4,20H,5H2,1H3
InChIKeyJICKOUQFJMAUSJ-UHFFFAOYSA-N
XLogP2.47
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.24
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[(2,3,5,6-tetrafluorophenoxy)methyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 2-methyl-5-[(2,3,5,6-tetrafluorophenoxy)methyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one (CID 87180943) is 2-methyl-5-[(2,3,5,6-tetrafluorophenoxy)methyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 2-methyl-5-[(2,3,5,6-tetrafluorophenoxy)methyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 2-methyl-5-[(2,3,5,6-tetrafluorophenoxy)methyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one is Cc1cc2nc(COc3c(F)c(F)cc(F)c3F)cc(=O)n2[nH]1.
What is the InChIKey of 2-methyl-5-[(2,3,5,6-tetrafluorophenoxy)methyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is JICKOUQFJMAUSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F4N3O2/c1-6-2-10-19-7(3-11(22)21(10)20-6)5-23-14-12(17)8(15)4-9(16)13(14)18/h2-4,20H,5H2,1H3.
What are the key properties of 2-methyl-5-[(2,3,5,6-tetrafluorophenoxy)methyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one?
2-methyl-5-[(2,3,5,6-tetrafluorophenoxy)methyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 327.24 g/mol, XLogP of 2.47, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[(2,3,5,6-tetrafluorophenoxy)methyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 87180943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).