1-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]-2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]ethanone

C25H28FN3O2 — CID 55756886

IUPAC1-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]-2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]ethanone
SMILESCCOc1ccc(C2CCCN2C(=O)Cc2c(C)nn(-c3ccc(F)cc3)c2C)cc1
InChIInChI=1S/C25H28FN3O2/c1-4-31-22-13-7-19(8-14-22)24-6-5-15-28(24)25(30)16-23-17(2)27-29(18(23)3)21-11-9-20(26)10-12-21/h7-14,24H,4-6,15-16H2,1-3H3
InChIKeyMLPPLHDIMATCCN-UHFFFAOYSA-N
MW421.52 g/mol
LogP4.93
Rot. Bonds6

About 1-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]-2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]ethanone

1-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]-2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]ethanone (PubChem CID 55756886) has the molecular formula C25H28FN3O2 and a molecular weight of 421.52 g/mol. Its IUPAC name is 1-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]-2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]ethanone.

Molecular Properties

Compound Name1-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]-2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]ethanone
PubChem CID55756886
Molecular FormulaC25H28FN3O2
Molecular Weight421.52 g/mol
Exact Mass421.22
IUPAC Name1-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]-2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]ethanone
SMILESCCOc1ccc(C2CCCN2C(=O)Cc2c(C)nn(-c3ccc(F)cc3)c2C)cc1
InChIInChI=1S/C25H28FN3O2/c1-4-31-22-13-7-19(8-14-22)24-6-5-15-28(24)25(30)16-23-17(2)27-29(18(23)3)21-11-9-20(26)10-12-21/h7-14,24H,4-6,15-16H2,1-3H3
InChIKeyMLPPLHDIMATCCN-UHFFFAOYSA-N
XLogP4.93
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.52
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-1-[2-(methylaminomethyl)pyrrolidin-1-yl]ethanone
CID 119650670
1-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]butan-1-one
CID 134017853
(E)-1-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one
CID 46647186
2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-1-[(3R)-3-hydroxypyrrolidin-1-yl]ethanone
CID 111561121
1-[(2S)-2-(4-chlorophenyl)pyrrolidin-1-yl]-2-(4-ethoxyphenyl)ethanone
CID 94080642
N-cyclopentyl-2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetamide
CID 46489384
1-[2-(4-fluorophenyl)pyrrolidin-1-yl]butan-1-one
CID 51075833
1-[2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]piperidine-4-carboxylic acid
CID 119166161
1-[4-(1-aminoethyl)piperidin-1-yl]-2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]ethanone
CID 119519197
1-[4-[2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]piperazin-1-yl]-2-pyrrolidin-1-ylethane-1,2-dione
CID 55802531
2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-1-thiomorpholin-4-ylethanone
CID 56815935
N-(2,4-difluorophenyl)-2-(4-ethoxyphenyl)pyrrolidine-1-carboxamide
CID 51223443

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]-2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]ethanone?
The IUPAC name of 1-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]-2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]ethanone (CID 55756886) is 1-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]-2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]ethanone.
What is the SMILES notation for 1-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]-2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]ethanone?
The canonical SMILES for 1-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]-2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]ethanone is CCOc1ccc(C2CCCN2C(=O)Cc2c(C)nn(-c3ccc(F)cc3)c2C)cc1.
What is the InChIKey of 1-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]-2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]ethanone?
The InChIKey is MLPPLHDIMATCCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN3O2/c1-4-31-22-13-7-19(8-14-22)24-6-5-15-28(24)25(30)16-23-17(2)27-29(18(23)3)21-11-9-20(26)10-12-21/h7-14,24H,4-6,15-16H2,1-3H3.
What are the key properties of 1-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]-2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]ethanone?
1-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]-2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]ethanone has a molecular weight of 421.52 g/mol, XLogP of 4.93, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]-2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]ethanone is sourced from PubChem (CID 55756886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).