1-[3-[5-[2-(3,4-difluorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-2-(4-fluorophenoxy)ethanone

C23H22F3N3O3 — CID 110261505

IUPAC1-[3-[5-[2-(3,4-difluorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-2-(4-fluorophenoxy)ethanone
SMILESO=C(COc1ccc(F)cc1)N1CCC(c2cc(CCOc3ccc(F)c(F)c3)[nH]n2)C1
InChIInChI=1S/C23H22F3N3O3/c24-16-1-3-18(4-2-16)32-14-23(30)29-9-7-15(13-29)22-11-17(27-28-22)8-10-31-19-5-6-20(25)21(26)12-19/h1-6,11-12,15H,7-10,13-14H2,(H,27,28)
InChIKeyXOHRWRAMLFCDDS-UHFFFAOYSA-N
MW445.44 g/mol
LogP3.84
Rot. Bonds8

About 1-[3-[5-[2-(3,4-difluorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-2-(4-fluorophenoxy)ethanone

1-[3-[5-[2-(3,4-difluorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-2-(4-fluorophenoxy)ethanone (PubChem CID 110261505) has the molecular formula C23H22F3N3O3 and a molecular weight of 445.44 g/mol. Its IUPAC name is 1-[3-[5-[2-(3,4-difluorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-2-(4-fluorophenoxy)ethanone.

Molecular Properties

Compound Name1-[3-[5-[2-(3,4-difluorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-2-(4-fluorophenoxy)ethanone
PubChem CID110261505
Molecular FormulaC23H22F3N3O3
Molecular Weight445.44 g/mol
Exact Mass445.16
IUPAC Name1-[3-[5-[2-(3,4-difluorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-2-(4-fluorophenoxy)ethanone
SMILESO=C(COc1ccc(F)cc1)N1CCC(c2cc(CCOc3ccc(F)c(F)c3)[nH]n2)C1
InChIInChI=1S/C23H22F3N3O3/c24-16-1-3-18(4-2-16)32-14-23(30)29-9-7-15(13-29)22-11-17(27-28-22)8-10-31-19-5-6-20(25)21(26)12-19/h1-6,11-12,15H,7-10,13-14H2,(H,27,28)
InChIKeyXOHRWRAMLFCDDS-UHFFFAOYSA-N
XLogP3.84
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.44
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3S)-3-[5-[2-(3-fluorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 95831469
2-(2,4-difluorophenoxy)-1-[3-[5-[(3-fluorophenoxy)methyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]ethanone
CID 127249524
1-[3-[5-[2-(4-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-3-(3-methylpyrazol-1-yl)propan-1-one
CID 110261379
1-[(3S)-3-[5-[2-(3-fluorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-2-pyridin-2-ylethanone
CID 95831447
2-[(3R)-3-[5-[2-(4-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-N-(4-fluorophenyl)acetamide
CID 95831352
2-[(3S)-3-[5-[2-(4-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-N-(4-fluorophenyl)acetamide
CID 95831351
2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[3-[5-[2-(3-fluorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]ethanone
CID 110261465
1-[(3S)-3-[5-[2-(2-fluorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 95831371
(6-fluoro-1H-indol-2-yl)-[3-[5-[2-(4-methoxyphenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methanone
CID 110261484
1-[(3S)-3-[5-[2-(3-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 95831473
2-(benzimidazol-1-yl)-1-[(3R)-3-[5-[2-(3-fluorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]ethanone
CID 95831564
cyclopentyl-[3-[5-[2-(4-propan-2-ylphenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methanone
CID 110261345

Frequently Asked Questions

What is the IUPAC name of 1-[3-[5-[2-(3,4-difluorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-2-(4-fluorophenoxy)ethanone?
The IUPAC name of 1-[3-[5-[2-(3,4-difluorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-2-(4-fluorophenoxy)ethanone (CID 110261505) is 1-[3-[5-[2-(3,4-difluorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-2-(4-fluorophenoxy)ethanone.
What is the SMILES notation for 1-[3-[5-[2-(3,4-difluorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-2-(4-fluorophenoxy)ethanone?
The canonical SMILES for 1-[3-[5-[2-(3,4-difluorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-2-(4-fluorophenoxy)ethanone is O=C(COc1ccc(F)cc1)N1CCC(c2cc(CCOc3ccc(F)c(F)c3)[nH]n2)C1.
What is the InChIKey of 1-[3-[5-[2-(3,4-difluorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-2-(4-fluorophenoxy)ethanone?
The InChIKey is XOHRWRAMLFCDDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N3O3/c24-16-1-3-18(4-2-16)32-14-23(30)29-9-7-15(13-29)22-11-17(27-28-22)8-10-31-19-5-6-20(25)21(26)12-19/h1-6,11-12,15H,7-10,13-14H2,(H,27,28).
What are the key properties of 1-[3-[5-[2-(3,4-difluorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-2-(4-fluorophenoxy)ethanone?
1-[3-[5-[2-(3,4-difluorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-2-(4-fluorophenoxy)ethanone has a molecular weight of 445.44 g/mol, XLogP of 3.84, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[5-[2-(3,4-difluorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-2-(4-fluorophenoxy)ethanone is sourced from PubChem (CID 110261505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).