[(1R)-1-(2-fluoro-6-pyrazol-1-ylphenyl)ethyl] 3-(2-oxopyrrolidin-1-yl)propanoate

C18H20FN3O3 — CID 97020561

IUPAC[(1R)-1-(2-fluoro-6-pyrazol-1-ylphenyl)ethyl] 3-(2-oxopyrrolidin-1-yl)propanoate
SMILESC[C@@H](OC(=O)CCN1CCCC1=O)c1c(F)cccc1-n1cccn1
InChIInChI=1S/C18H20FN3O3/c1-13(25-17(24)8-12-21-10-3-7-16(21)23)18-14(19)5-2-6-15(18)22-11-4-9-20-22/h2,4-6,9,11,13H,3,7-8,10,12H2,1H3/t13-/m1/s1
InChIKeyXCSVOYOIFJDCSY-CYBMUJFWSA-N
MW345.37 g/mol
LogP2.63
Rot. Bonds6

About [(1R)-1-(2-fluoro-6-pyrazol-1-ylphenyl)ethyl] 3-(2-oxopyrrolidin-1-yl)propanoate

[(1R)-1-(2-fluoro-6-pyrazol-1-ylphenyl)ethyl] 3-(2-oxopyrrolidin-1-yl)propanoate (PubChem CID 97020561) has the molecular formula C18H20FN3O3 and a molecular weight of 345.37 g/mol. Its IUPAC name is [(1R)-1-(2-fluoro-6-pyrazol-1-ylphenyl)ethyl] 3-(2-oxopyrrolidin-1-yl)propanoate.

Molecular Properties

Compound Name[(1R)-1-(2-fluoro-6-pyrazol-1-ylphenyl)ethyl] 3-(2-oxopyrrolidin-1-yl)propanoate
PubChem CID97020561
Molecular FormulaC18H20FN3O3
Molecular Weight345.37 g/mol
Exact Mass345.15
IUPAC Name[(1R)-1-(2-fluoro-6-pyrazol-1-ylphenyl)ethyl] 3-(2-oxopyrrolidin-1-yl)propanoate
SMILESC[C@@H](OC(=O)CCN1CCCC1=O)c1c(F)cccc1-n1cccn1
InChIInChI=1S/C18H20FN3O3/c1-13(25-17(24)8-12-21-10-3-7-16(21)23)18-14(19)5-2-6-15(18)22-11-4-9-20-22/h2,4-6,9,11,13H,3,7-8,10,12H2,1H3/t13-/m1/s1
InChIKeyXCSVOYOIFJDCSY-CYBMUJFWSA-N
XLogP2.63
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.37
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(2-fluoro-6-pyrazol-1-ylphenyl)ethyl] 3-(2-oxopyrrolidin-1-yl)propanoate?
The IUPAC name of [(1R)-1-(2-fluoro-6-pyrazol-1-ylphenyl)ethyl] 3-(2-oxopyrrolidin-1-yl)propanoate (CID 97020561) is [(1R)-1-(2-fluoro-6-pyrazol-1-ylphenyl)ethyl] 3-(2-oxopyrrolidin-1-yl)propanoate.
What is the SMILES notation for [(1R)-1-(2-fluoro-6-pyrazol-1-ylphenyl)ethyl] 3-(2-oxopyrrolidin-1-yl)propanoate?
The canonical SMILES for [(1R)-1-(2-fluoro-6-pyrazol-1-ylphenyl)ethyl] 3-(2-oxopyrrolidin-1-yl)propanoate is C[C@@H](OC(=O)CCN1CCCC1=O)c1c(F)cccc1-n1cccn1.
What is the InChIKey of [(1R)-1-(2-fluoro-6-pyrazol-1-ylphenyl)ethyl] 3-(2-oxopyrrolidin-1-yl)propanoate?
The InChIKey is XCSVOYOIFJDCSY-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H20FN3O3/c1-13(25-17(24)8-12-21-10-3-7-16(21)23)18-14(19)5-2-6-15(18)22-11-4-9-20-22/h2,4-6,9,11,13H,3,7-8,10,12H2,1H3/t13-/m1/s1.
What are the key properties of [(1R)-1-(2-fluoro-6-pyrazol-1-ylphenyl)ethyl] 3-(2-oxopyrrolidin-1-yl)propanoate?
[(1R)-1-(2-fluoro-6-pyrazol-1-ylphenyl)ethyl] 3-(2-oxopyrrolidin-1-yl)propanoate has a molecular weight of 345.37 g/mol, XLogP of 2.63, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(2-fluoro-6-pyrazol-1-ylphenyl)ethyl] 3-(2-oxopyrrolidin-1-yl)propanoate is sourced from PubChem (CID 97020561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).