5-fluoro-2-[5-(1,2-oxazol-3-yl)-1-(3,3,4,4,4-pentafluorobutyl)pyrazol-3-yl]-1H-pyrimidin-6-one

C14H9F6N5O2 — CID 118962888

IUPAC5-fluoro-2-[5-(1,2-oxazol-3-yl)-1-(3,3,4,4,4-pentafluorobutyl)pyrazol-3-yl]-1H-pyrimidin-6-one
SMILESO=c1[nH]c(-c2cc(-c3ccon3)n(CCC(F)(F)C(F)(F)F)n2)ncc1F
InChIInChI=1S/C14H9F6N5O2/c15-7-6-21-11(22-12(7)26)9-5-10(8-1-4-27-24-8)25(23-9)3-2-13(16,17)14(18,19)20/h1,4-6H,2-3H2,(H,21,22,26)
InChIKeyQEYIMKIUNWKNOQ-UHFFFAOYSA-N
MW393.25 g/mol
LogP3.02
Rot. Bonds5

About 5-fluoro-2-[5-(1,2-oxazol-3-yl)-1-(3,3,4,4,4-pentafluorobutyl)pyrazol-3-yl]-1H-pyrimidin-6-one

5-fluoro-2-[5-(1,2-oxazol-3-yl)-1-(3,3,4,4,4-pentafluorobutyl)pyrazol-3-yl]-1H-pyrimidin-6-one (PubChem CID 118962888) has the molecular formula C14H9F6N5O2 and a molecular weight of 393.25 g/mol. Its IUPAC name is 5-fluoro-2-[5-(1,2-oxazol-3-yl)-1-(3,3,4,4,4-pentafluorobutyl)pyrazol-3-yl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-fluoro-2-[5-(1,2-oxazol-3-yl)-1-(3,3,4,4,4-pentafluorobutyl)pyrazol-3-yl]-1H-pyrimidin-6-one
PubChem CID118962888
Molecular FormulaC14H9F6N5O2
Molecular Weight393.25 g/mol
Exact Mass393.07
IUPAC Name5-fluoro-2-[5-(1,2-oxazol-3-yl)-1-(3,3,4,4,4-pentafluorobutyl)pyrazol-3-yl]-1H-pyrimidin-6-one
SMILESO=c1[nH]c(-c2cc(-c3ccon3)n(CCC(F)(F)C(F)(F)F)n2)ncc1F
InChIInChI=1S/C14H9F6N5O2/c15-7-6-21-11(22-12(7)26)9-5-10(8-1-4-27-24-8)25(23-9)3-2-13(16,17)14(18,19)20/h1,4-6H,2-3H2,(H,21,22,26)
InChIKeyQEYIMKIUNWKNOQ-UHFFFAOYSA-N
XLogP3.02
TPSA89.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.25
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-fluoro-2-(1-(2-fluorobenzyl)-5-(isoxazol-3-yl)-1H-pyrazol-3-yl)pyrimidin-4(3H)-one
CID 66633232
2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-methylsulfonyl-1H-pyrimidin-6-one
CID 68111977
2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-6-oxo-1H-pyrimidine-5-carbonitrile
CID 68642181
5-chloro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-1H-pyrimidin-6-one
CID 68642285
2-(1-(2,3-difluorobenzyl)-5-(isoxazol-3-yl)-1H-pyrazol-3-yl)-5-fluoropyrimidin-4(3H)-one
CID 71604425
2-[1-[(2,4-difluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-fluoro-1H-pyrimidin-6-one
CID 71620788
2-[1-[(3-chloro-2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-fluoro-1H-pyrimidin-6-one
CID 71620794
5-fluoro-2-[1-[(2-fluoro-3-methylphenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-1H-pyrimidin-6-one
CID 71621106
2-[1-benzyl-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-fluoro-1H-pyrimidin-6-one
CID 71622563
5-fluoro-2-[1-[(3-fluorothiophen-2-yl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-1H-pyrimidin-6-one
CID 73388392
5-fluoro-2-[5-(1,2-oxazol-3-yl)-1-(3,3,3-trifluoropropyl)pyrazol-3-yl]-1H-pyrimidin-6-one
CID 90445869
2-(1-(2-fluorobenzyl)-5-(isoxazol-3-yl)-1H-pyrazol-3-yl)pyrimidin-4-ol
CID 66633663

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[5-(1,2-oxazol-3-yl)-1-(3,3,4,4,4-pentafluorobutyl)pyrazol-3-yl]-1H-pyrimidin-6-one?
The IUPAC name of 5-fluoro-2-[5-(1,2-oxazol-3-yl)-1-(3,3,4,4,4-pentafluorobutyl)pyrazol-3-yl]-1H-pyrimidin-6-one (CID 118962888) is 5-fluoro-2-[5-(1,2-oxazol-3-yl)-1-(3,3,4,4,4-pentafluorobutyl)pyrazol-3-yl]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-fluoro-2-[5-(1,2-oxazol-3-yl)-1-(3,3,4,4,4-pentafluorobutyl)pyrazol-3-yl]-1H-pyrimidin-6-one?
The canonical SMILES for 5-fluoro-2-[5-(1,2-oxazol-3-yl)-1-(3,3,4,4,4-pentafluorobutyl)pyrazol-3-yl]-1H-pyrimidin-6-one is O=c1[nH]c(-c2cc(-c3ccon3)n(CCC(F)(F)C(F)(F)F)n2)ncc1F.
What is the InChIKey of 5-fluoro-2-[5-(1,2-oxazol-3-yl)-1-(3,3,4,4,4-pentafluorobutyl)pyrazol-3-yl]-1H-pyrimidin-6-one?
The InChIKey is QEYIMKIUNWKNOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F6N5O2/c15-7-6-21-11(22-12(7)26)9-5-10(8-1-4-27-24-8)25(23-9)3-2-13(16,17)14(18,19)20/h1,4-6H,2-3H2,(H,21,22,26).
What are the key properties of 5-fluoro-2-[5-(1,2-oxazol-3-yl)-1-(3,3,4,4,4-pentafluorobutyl)pyrazol-3-yl]-1H-pyrimidin-6-one?
5-fluoro-2-[5-(1,2-oxazol-3-yl)-1-(3,3,4,4,4-pentafluorobutyl)pyrazol-3-yl]-1H-pyrimidin-6-one has a molecular weight of 393.25 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[5-(1,2-oxazol-3-yl)-1-(3,3,4,4,4-pentafluorobutyl)pyrazol-3-yl]-1H-pyrimidin-6-one is sourced from PubChem (CID 118962888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).