3-[1-[(2-fluorophenyl)methyl]-3-[4-nitroso-5-(trifluoromethyl)pyrimidin-2-yl]pyrazol-5-yl]-1,2-oxazole

C18H10F4N6O2 — CID 129169524

IUPAC3-[1-[(2-fluorophenyl)methyl]-3-[4-nitroso-5-(trifluoromethyl)pyrimidin-2-yl]pyrazol-5-yl]-1,2-oxazole
SMILESO=Nc1nc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)ncc1C(F)(F)F
InChIInChI=1S/C18H10F4N6O2/c19-12-4-2-1-3-10(12)9-28-15(13-5-6-30-27-13)7-14(25-28)17-23-8-11(18(20,21)22)16(24-17)26-29/h1-8H,9H2
InChIKeyQKKFXUCAYZHHCY-UHFFFAOYSA-N
MW418.31 g/mol
LogP4.60
Rot. Bonds5

About 3-[1-[(2-fluorophenyl)methyl]-3-[4-nitroso-5-(trifluoromethyl)pyrimidin-2-yl]pyrazol-5-yl]-1,2-oxazole

3-[1-[(2-fluorophenyl)methyl]-3-[4-nitroso-5-(trifluoromethyl)pyrimidin-2-yl]pyrazol-5-yl]-1,2-oxazole (PubChem CID 129169524) has the molecular formula C18H10F4N6O2 and a molecular weight of 418.31 g/mol. Its IUPAC name is 3-[1-[(2-fluorophenyl)methyl]-3-[4-nitroso-5-(trifluoromethyl)pyrimidin-2-yl]pyrazol-5-yl]-1,2-oxazole.

Molecular Properties

Compound Name3-[1-[(2-fluorophenyl)methyl]-3-[4-nitroso-5-(trifluoromethyl)pyrimidin-2-yl]pyrazol-5-yl]-1,2-oxazole
PubChem CID129169524
Molecular FormulaC18H10F4N6O2
Molecular Weight418.31 g/mol
Exact Mass418.08
IUPAC Name3-[1-[(2-fluorophenyl)methyl]-3-[4-nitroso-5-(trifluoromethyl)pyrimidin-2-yl]pyrazol-5-yl]-1,2-oxazole
SMILESO=Nc1nc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)ncc1C(F)(F)F
InChIInChI=1S/C18H10F4N6O2/c19-12-4-2-1-3-10(12)9-28-15(13-5-6-30-27-13)7-14(25-28)17-23-8-11(18(20,21)22)16(24-17)26-29/h1-8H,9H2
InChIKeyQKKFXUCAYZHHCY-UHFFFAOYSA-N
XLogP4.60
TPSA99.06 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.31
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[(2-fluorophenyl)methyl]-3-[4-nitroso-5-(trifluoromethyl)pyrimidin-2-yl]pyrazol-5-yl]-1,2-oxazole?
The IUPAC name of 3-[1-[(2-fluorophenyl)methyl]-3-[4-nitroso-5-(trifluoromethyl)pyrimidin-2-yl]pyrazol-5-yl]-1,2-oxazole (CID 129169524) is 3-[1-[(2-fluorophenyl)methyl]-3-[4-nitroso-5-(trifluoromethyl)pyrimidin-2-yl]pyrazol-5-yl]-1,2-oxazole.
What is the SMILES notation for 3-[1-[(2-fluorophenyl)methyl]-3-[4-nitroso-5-(trifluoromethyl)pyrimidin-2-yl]pyrazol-5-yl]-1,2-oxazole?
The canonical SMILES for 3-[1-[(2-fluorophenyl)methyl]-3-[4-nitroso-5-(trifluoromethyl)pyrimidin-2-yl]pyrazol-5-yl]-1,2-oxazole is O=Nc1nc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)ncc1C(F)(F)F.
What is the InChIKey of 3-[1-[(2-fluorophenyl)methyl]-3-[4-nitroso-5-(trifluoromethyl)pyrimidin-2-yl]pyrazol-5-yl]-1,2-oxazole?
The InChIKey is QKKFXUCAYZHHCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10F4N6O2/c19-12-4-2-1-3-10(12)9-28-15(13-5-6-30-27-13)7-14(25-28)17-23-8-11(18(20,21)22)16(24-17)26-29/h1-8H,9H2.
What are the key properties of 3-[1-[(2-fluorophenyl)methyl]-3-[4-nitroso-5-(trifluoromethyl)pyrimidin-2-yl]pyrazol-5-yl]-1,2-oxazole?
3-[1-[(2-fluorophenyl)methyl]-3-[4-nitroso-5-(trifluoromethyl)pyrimidin-2-yl]pyrazol-5-yl]-1,2-oxazole has a molecular weight of 418.31 g/mol, XLogP of 4.60, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(2-fluorophenyl)methyl]-3-[4-nitroso-5-(trifluoromethyl)pyrimidin-2-yl]pyrazol-5-yl]-1,2-oxazole is sourced from PubChem (CID 129169524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).