1-[(2S)-4,4-difluoro-2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-2-pyrazol-1-ylethanone

C13H15F2N5O3 — CID 110203208

IUPAC1-[(2S)-4,4-difluoro-2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-2-pyrazol-1-ylethanone
SMILESCOCc1noc([C@@H]2CC(F)(F)CN2C(=O)Cn2cccn2)n1
InChIInChI=1S/C13H15F2N5O3/c1-22-7-10-17-12(23-18-10)9-5-13(14,15)8-20(9)11(21)6-19-4-2-3-16-19/h2-4,9H,5-8H2,1H3/t9-/m0/s1
InChIKeyODTDNAPKAQIOIJ-VIFPVBQESA-N
MW327.29 g/mol
LogP1.02
Rot. Bonds5

About 1-[(2S)-4,4-difluoro-2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-2-pyrazol-1-ylethanone

1-[(2S)-4,4-difluoro-2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-2-pyrazol-1-ylethanone (PubChem CID 110203208) has the molecular formula C13H15F2N5O3 and a molecular weight of 327.29 g/mol. Its IUPAC name is 1-[(2S)-4,4-difluoro-2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-2-pyrazol-1-ylethanone.

Molecular Properties

Compound Name1-[(2S)-4,4-difluoro-2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-2-pyrazol-1-ylethanone
PubChem CID110203208
Molecular FormulaC13H15F2N5O3
Molecular Weight327.29 g/mol
Exact Mass327.11
IUPAC Name1-[(2S)-4,4-difluoro-2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-2-pyrazol-1-ylethanone
SMILESCOCc1noc([C@@H]2CC(F)(F)CN2C(=O)Cn2cccn2)n1
InChIInChI=1S/C13H15F2N5O3/c1-22-7-10-17-12(23-18-10)9-5-13(14,15)8-20(9)11(21)6-19-4-2-3-16-19/h2-4,9H,5-8H2,1H3/t9-/m0/s1
InChIKeyODTDNAPKAQIOIJ-VIFPVBQESA-N
XLogP1.02
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.29
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-4,4-difluoro-2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-2-pyrazol-1-ylethanone?
The IUPAC name of 1-[(2S)-4,4-difluoro-2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-2-pyrazol-1-ylethanone (CID 110203208) is 1-[(2S)-4,4-difluoro-2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-2-pyrazol-1-ylethanone.
What is the SMILES notation for 1-[(2S)-4,4-difluoro-2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-2-pyrazol-1-ylethanone?
The canonical SMILES for 1-[(2S)-4,4-difluoro-2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-2-pyrazol-1-ylethanone is COCc1noc([C@@H]2CC(F)(F)CN2C(=O)Cn2cccn2)n1.
What is the InChIKey of 1-[(2S)-4,4-difluoro-2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-2-pyrazol-1-ylethanone?
The InChIKey is ODTDNAPKAQIOIJ-VIFPVBQESA-N. The full InChI is InChI=1S/C13H15F2N5O3/c1-22-7-10-17-12(23-18-10)9-5-13(14,15)8-20(9)11(21)6-19-4-2-3-16-19/h2-4,9H,5-8H2,1H3/t9-/m0/s1.
What are the key properties of 1-[(2S)-4,4-difluoro-2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-2-pyrazol-1-ylethanone?
1-[(2S)-4,4-difluoro-2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-2-pyrazol-1-ylethanone has a molecular weight of 327.29 g/mol, XLogP of 1.02, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-4,4-difluoro-2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-2-pyrazol-1-ylethanone is sourced from PubChem (CID 110203208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).