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

C13H9F4N5O2 — CID 90445869

IUPAC5-fluoro-2-[5-(1,2-oxazol-3-yl)-1-(3,3,3-trifluoropropyl)pyrazol-3-yl]-1H-pyrimidin-6-one
SMILESO=c1[nH]c(-c2cc(-c3ccon3)n(CCC(F)(F)F)n2)ncc1F
InChIInChI=1S/C13H9F4N5O2/c14-7-6-18-11(19-12(7)23)9-5-10(8-1-4-24-21-8)22(20-9)3-2-13(15,16)17/h1,4-6H,2-3H2,(H,18,19,23)
InChIKeyJKONSHFSVAJRQG-UHFFFAOYSA-N
MW343.24 g/mol
LogP2.38
Rot. Bonds4

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

5-fluoro-2-[5-(1,2-oxazol-3-yl)-1-(3,3,3-trifluoropropyl)pyrazol-3-yl]-1H-pyrimidin-6-one (PubChem CID 90445869) has the molecular formula C13H9F4N5O2 and a molecular weight of 343.24 g/mol. Its IUPAC name is 5-fluoro-2-[5-(1,2-oxazol-3-yl)-1-(3,3,3-trifluoropropyl)pyrazol-3-yl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-fluoro-2-[5-(1,2-oxazol-3-yl)-1-(3,3,3-trifluoropropyl)pyrazol-3-yl]-1H-pyrimidin-6-one
PubChem CID90445869
Molecular FormulaC13H9F4N5O2
Molecular Weight343.24 g/mol
Exact Mass343.07
IUPAC Name5-fluoro-2-[5-(1,2-oxazol-3-yl)-1-(3,3,3-trifluoropropyl)pyrazol-3-yl]-1H-pyrimidin-6-one
SMILESO=c1[nH]c(-c2cc(-c3ccon3)n(CCC(F)(F)F)n2)ncc1F
InChIInChI=1S/C13H9F4N5O2/c14-7-6-18-11(19-12(7)23)9-5-10(8-1-4-24-21-8)22(20-9)3-2-13(15,16)17/h1,4-6H,2-3H2,(H,18,19,23)
InChIKeyJKONSHFSVAJRQG-UHFFFAOYSA-N
XLogP2.38
TPSA89.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.24
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[5-(1,2-oxazol-3-yl)-1-(3,3,3-trifluoropropyl)pyrazol-3-yl]-1H-pyrimidin-6-one?
The IUPAC name of 5-fluoro-2-[5-(1,2-oxazol-3-yl)-1-(3,3,3-trifluoropropyl)pyrazol-3-yl]-1H-pyrimidin-6-one (CID 90445869) is 5-fluoro-2-[5-(1,2-oxazol-3-yl)-1-(3,3,3-trifluoropropyl)pyrazol-3-yl]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-fluoro-2-[5-(1,2-oxazol-3-yl)-1-(3,3,3-trifluoropropyl)pyrazol-3-yl]-1H-pyrimidin-6-one?
The canonical SMILES for 5-fluoro-2-[5-(1,2-oxazol-3-yl)-1-(3,3,3-trifluoropropyl)pyrazol-3-yl]-1H-pyrimidin-6-one is O=c1[nH]c(-c2cc(-c3ccon3)n(CCC(F)(F)F)n2)ncc1F.
What is the InChIKey of 5-fluoro-2-[5-(1,2-oxazol-3-yl)-1-(3,3,3-trifluoropropyl)pyrazol-3-yl]-1H-pyrimidin-6-one?
The InChIKey is JKONSHFSVAJRQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F4N5O2/c14-7-6-18-11(19-12(7)23)9-5-10(8-1-4-24-21-8)22(20-9)3-2-13(15,16)17/h1,4-6H,2-3H2,(H,18,19,23).
What are the key properties of 5-fluoro-2-[5-(1,2-oxazol-3-yl)-1-(3,3,3-trifluoropropyl)pyrazol-3-yl]-1H-pyrimidin-6-one?
5-fluoro-2-[5-(1,2-oxazol-3-yl)-1-(3,3,3-trifluoropropyl)pyrazol-3-yl]-1H-pyrimidin-6-one has a molecular weight of 343.24 g/mol, XLogP of 2.38, 4 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-(3,3,3-trifluoropropyl)pyrazol-3-yl]-1H-pyrimidin-6-one is sourced from PubChem (CID 90445869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).