3-[1-[(2-fluorophenyl)methyl]-3-(5-fluoro-4-pyrazolidin-1-ylpyrimidin-2-yl)pyrazol-5-yl]-1,2-oxazole

C20H17F2N7O — CID 90446407

IUPAC3-[1-[(2-fluorophenyl)methyl]-3-(5-fluoro-4-pyrazolidin-1-ylpyrimidin-2-yl)pyrazol-5-yl]-1,2-oxazole
SMILESFc1ccccc1Cn1nc(-c2ncc(F)c(N3CCCN3)n2)cc1-c1ccon1
InChIInChI=1S/C20H17F2N7O/c21-14-5-2-1-4-13(14)12-29-18(16-6-9-30-27-16)10-17(26-29)19-23-11-15(22)20(25-19)28-8-3-7-24-28/h1-2,4-6,9-11,24H,3,7-8,12H2
InChIKeyDWPYZEOUTMZEHZ-UHFFFAOYSA-N
MW409.40 g/mol
LogP3.04
Rot. Bonds5

About 3-[1-[(2-fluorophenyl)methyl]-3-(5-fluoro-4-pyrazolidin-1-ylpyrimidin-2-yl)pyrazol-5-yl]-1,2-oxazole

3-[1-[(2-fluorophenyl)methyl]-3-(5-fluoro-4-pyrazolidin-1-ylpyrimidin-2-yl)pyrazol-5-yl]-1,2-oxazole (PubChem CID 90446407) has the molecular formula C20H17F2N7O and a molecular weight of 409.40 g/mol. Its IUPAC name is 3-[1-[(2-fluorophenyl)methyl]-3-(5-fluoro-4-pyrazolidin-1-ylpyrimidin-2-yl)pyrazol-5-yl]-1,2-oxazole.

Molecular Properties

Compound Name3-[1-[(2-fluorophenyl)methyl]-3-(5-fluoro-4-pyrazolidin-1-ylpyrimidin-2-yl)pyrazol-5-yl]-1,2-oxazole
PubChem CID90446407
Molecular FormulaC20H17F2N7O
Molecular Weight409.40 g/mol
Exact Mass409.15
IUPAC Name3-[1-[(2-fluorophenyl)methyl]-3-(5-fluoro-4-pyrazolidin-1-ylpyrimidin-2-yl)pyrazol-5-yl]-1,2-oxazole
SMILESFc1ccccc1Cn1nc(-c2ncc(F)c(N3CCCN3)n2)cc1-c1ccon1
InChIInChI=1S/C20H17F2N7O/c21-14-5-2-1-4-13(14)12-29-18(16-6-9-30-27-16)10-17(26-29)19-23-11-15(22)20(25-19)28-8-3-7-24-28/h1-2,4-6,9-11,24H,3,7-8,12H2
InChIKeyDWPYZEOUTMZEHZ-UHFFFAOYSA-N
XLogP3.04
TPSA84.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.40
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[(2-fluorophenyl)methyl]-3-(5-fluoro-4-pyrazolidin-1-ylpyrimidin-2-yl)pyrazol-5-yl]-1,2-oxazole?
The IUPAC name of 3-[1-[(2-fluorophenyl)methyl]-3-(5-fluoro-4-pyrazolidin-1-ylpyrimidin-2-yl)pyrazol-5-yl]-1,2-oxazole (CID 90446407) is 3-[1-[(2-fluorophenyl)methyl]-3-(5-fluoro-4-pyrazolidin-1-ylpyrimidin-2-yl)pyrazol-5-yl]-1,2-oxazole.
What is the SMILES notation for 3-[1-[(2-fluorophenyl)methyl]-3-(5-fluoro-4-pyrazolidin-1-ylpyrimidin-2-yl)pyrazol-5-yl]-1,2-oxazole?
The canonical SMILES for 3-[1-[(2-fluorophenyl)methyl]-3-(5-fluoro-4-pyrazolidin-1-ylpyrimidin-2-yl)pyrazol-5-yl]-1,2-oxazole is Fc1ccccc1Cn1nc(-c2ncc(F)c(N3CCCN3)n2)cc1-c1ccon1.
What is the InChIKey of 3-[1-[(2-fluorophenyl)methyl]-3-(5-fluoro-4-pyrazolidin-1-ylpyrimidin-2-yl)pyrazol-5-yl]-1,2-oxazole?
The InChIKey is DWPYZEOUTMZEHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F2N7O/c21-14-5-2-1-4-13(14)12-29-18(16-6-9-30-27-16)10-17(26-29)19-23-11-15(22)20(25-19)28-8-3-7-24-28/h1-2,4-6,9-11,24H,3,7-8,12H2.
What are the key properties of 3-[1-[(2-fluorophenyl)methyl]-3-(5-fluoro-4-pyrazolidin-1-ylpyrimidin-2-yl)pyrazol-5-yl]-1,2-oxazole?
3-[1-[(2-fluorophenyl)methyl]-3-(5-fluoro-4-pyrazolidin-1-ylpyrimidin-2-yl)pyrazol-5-yl]-1,2-oxazole has a molecular weight of 409.40 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(2-fluorophenyl)methyl]-3-(5-fluoro-4-pyrazolidin-1-ylpyrimidin-2-yl)pyrazol-5-yl]-1,2-oxazole is sourced from PubChem (CID 90446407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).