2-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-2,3-dihydropyrazolo[5,1-b][1,3]oxazole-6-carboxylic acid

C12H15F2N3O3 — CID 150133775

IUPAC2-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-2,3-dihydropyrazolo[5,1-b][1,3]oxazole-6-carboxylic acid
SMILESO=C(O)c1cc2n(n1)CC(CCN1CCC(F)(F)C1)O2
InChIInChI=1S/C12H15F2N3O3/c13-12(14)2-4-16(7-12)3-1-8-6-17-10(20-8)5-9(15-17)11(18)19/h5,8H,1-4,6-7H2,(H,18,19)
InChIKeyFBULZFZIMJZOIO-UHFFFAOYSA-N
MW287.27 g/mol
LogP1.07
Rot. Bonds4

About 2-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-2,3-dihydropyrazolo[5,1-b][1,3]oxazole-6-carboxylic acid

2-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-2,3-dihydropyrazolo[5,1-b][1,3]oxazole-6-carboxylic acid (PubChem CID 150133775) has the molecular formula C12H15F2N3O3 and a molecular weight of 287.27 g/mol. Its IUPAC name is 2-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-2,3-dihydropyrazolo[5,1-b][1,3]oxazole-6-carboxylic acid.

Molecular Properties

Compound Name2-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-2,3-dihydropyrazolo[5,1-b][1,3]oxazole-6-carboxylic acid
PubChem CID150133775
Molecular FormulaC12H15F2N3O3
Molecular Weight287.27 g/mol
Exact Mass287.11
IUPAC Name2-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-2,3-dihydropyrazolo[5,1-b][1,3]oxazole-6-carboxylic acid
SMILESO=C(O)c1cc2n(n1)CC(CCN1CCC(F)(F)C1)O2
InChIInChI=1S/C12H15F2N3O3/c13-12(14)2-4-16(7-12)3-1-8-6-17-10(20-8)5-9(15-17)11(18)19/h5,8H,1-4,6-7H2,(H,18,19)
InChIKeyFBULZFZIMJZOIO-UHFFFAOYSA-N
XLogP1.07
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.27
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-2,3-dihydropyrazolo[5,1-b][1,3]oxazole-6-carboxylic acid?
The IUPAC name of 2-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-2,3-dihydropyrazolo[5,1-b][1,3]oxazole-6-carboxylic acid (CID 150133775) is 2-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-2,3-dihydropyrazolo[5,1-b][1,3]oxazole-6-carboxylic acid.
What is the SMILES notation for 2-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-2,3-dihydropyrazolo[5,1-b][1,3]oxazole-6-carboxylic acid?
The canonical SMILES for 2-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-2,3-dihydropyrazolo[5,1-b][1,3]oxazole-6-carboxylic acid is O=C(O)c1cc2n(n1)CC(CCN1CCC(F)(F)C1)O2.
What is the InChIKey of 2-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-2,3-dihydropyrazolo[5,1-b][1,3]oxazole-6-carboxylic acid?
The InChIKey is FBULZFZIMJZOIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2N3O3/c13-12(14)2-4-16(7-12)3-1-8-6-17-10(20-8)5-9(15-17)11(18)19/h5,8H,1-4,6-7H2,(H,18,19).
What are the key properties of 2-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-2,3-dihydropyrazolo[5,1-b][1,3]oxazole-6-carboxylic acid?
2-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-2,3-dihydropyrazolo[5,1-b][1,3]oxazole-6-carboxylic acid has a molecular weight of 287.27 g/mol, XLogP of 1.07, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-2,3-dihydropyrazolo[5,1-b][1,3]oxazole-6-carboxylic acid is sourced from PubChem (CID 150133775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).