1-[(2S)-2-(3-ethyl-1,2,4-oxadiazol-5-yl)-4,4-difluoropyrrolidin-1-yl]-3-pyrazol-1-ylpropan-1-one

C14H17F2N5O2 — CID 110203247

IUPAC1-[(2S)-2-(3-ethyl-1,2,4-oxadiazol-5-yl)-4,4-difluoropyrrolidin-1-yl]-3-pyrazol-1-ylpropan-1-one
SMILESCCc1noc([C@@H]2CC(F)(F)CN2C(=O)CCn2cccn2)n1
InChIInChI=1S/C14H17F2N5O2/c1-2-11-18-13(23-19-11)10-8-14(15,16)9-21(10)12(22)4-7-20-6-3-5-17-20/h3,5-6,10H,2,4,7-9H2,1H3/t10-/m0/s1
InChIKeyUSBVUECTSLJZPW-JTQLQIEISA-N
MW325.32 g/mol
LogP1.83
Rot. Bonds5

About 1-[(2S)-2-(3-ethyl-1,2,4-oxadiazol-5-yl)-4,4-difluoropyrrolidin-1-yl]-3-pyrazol-1-ylpropan-1-one

1-[(2S)-2-(3-ethyl-1,2,4-oxadiazol-5-yl)-4,4-difluoropyrrolidin-1-yl]-3-pyrazol-1-ylpropan-1-one (PubChem CID 110203247) has the molecular formula C14H17F2N5O2 and a molecular weight of 325.32 g/mol. Its IUPAC name is 1-[(2S)-2-(3-ethyl-1,2,4-oxadiazol-5-yl)-4,4-difluoropyrrolidin-1-yl]-3-pyrazol-1-ylpropan-1-one.

Molecular Properties

Compound Name1-[(2S)-2-(3-ethyl-1,2,4-oxadiazol-5-yl)-4,4-difluoropyrrolidin-1-yl]-3-pyrazol-1-ylpropan-1-one
PubChem CID110203247
Molecular FormulaC14H17F2N5O2
Molecular Weight325.32 g/mol
Exact Mass325.14
IUPAC Name1-[(2S)-2-(3-ethyl-1,2,4-oxadiazol-5-yl)-4,4-difluoropyrrolidin-1-yl]-3-pyrazol-1-ylpropan-1-one
SMILESCCc1noc([C@@H]2CC(F)(F)CN2C(=O)CCn2cccn2)n1
InChIInChI=1S/C14H17F2N5O2/c1-2-11-18-13(23-19-11)10-8-14(15,16)9-21(10)12(22)4-7-20-6-3-5-17-20/h3,5-6,10H,2,4,7-9H2,1H3/t10-/m0/s1
InChIKeyUSBVUECTSLJZPW-JTQLQIEISA-N
XLogP1.83
TPSA77.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.32
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(3-ethyl-1,2,4-oxadiazol-5-yl)-4,4-difluoropyrrolidin-1-yl]-3-pyrazol-1-ylpropan-1-one?
The IUPAC name of 1-[(2S)-2-(3-ethyl-1,2,4-oxadiazol-5-yl)-4,4-difluoropyrrolidin-1-yl]-3-pyrazol-1-ylpropan-1-one (CID 110203247) is 1-[(2S)-2-(3-ethyl-1,2,4-oxadiazol-5-yl)-4,4-difluoropyrrolidin-1-yl]-3-pyrazol-1-ylpropan-1-one.
What is the SMILES notation for 1-[(2S)-2-(3-ethyl-1,2,4-oxadiazol-5-yl)-4,4-difluoropyrrolidin-1-yl]-3-pyrazol-1-ylpropan-1-one?
The canonical SMILES for 1-[(2S)-2-(3-ethyl-1,2,4-oxadiazol-5-yl)-4,4-difluoropyrrolidin-1-yl]-3-pyrazol-1-ylpropan-1-one is CCc1noc([C@@H]2CC(F)(F)CN2C(=O)CCn2cccn2)n1.
What is the InChIKey of 1-[(2S)-2-(3-ethyl-1,2,4-oxadiazol-5-yl)-4,4-difluoropyrrolidin-1-yl]-3-pyrazol-1-ylpropan-1-one?
The InChIKey is USBVUECTSLJZPW-JTQLQIEISA-N. The full InChI is InChI=1S/C14H17F2N5O2/c1-2-11-18-13(23-19-11)10-8-14(15,16)9-21(10)12(22)4-7-20-6-3-5-17-20/h3,5-6,10H,2,4,7-9H2,1H3/t10-/m0/s1.
What are the key properties of 1-[(2S)-2-(3-ethyl-1,2,4-oxadiazol-5-yl)-4,4-difluoropyrrolidin-1-yl]-3-pyrazol-1-ylpropan-1-one?
1-[(2S)-2-(3-ethyl-1,2,4-oxadiazol-5-yl)-4,4-difluoropyrrolidin-1-yl]-3-pyrazol-1-ylpropan-1-one has a molecular weight of 325.32 g/mol, XLogP of 1.83, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-(3-ethyl-1,2,4-oxadiazol-5-yl)-4,4-difluoropyrrolidin-1-yl]-3-pyrazol-1-ylpropan-1-one is sourced from PubChem (CID 110203247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).