2-[1-(4-fluoro-3-methoxybenzoyl)pyrrolidin-2-yl]-1-(1-methylpyrazol-4-yl)ethanone

C18H20FN3O3 — CID 75435113

IUPAC2-[1-(4-fluoro-3-methoxybenzoyl)pyrrolidin-2-yl]-1-(1-methylpyrazol-4-yl)ethanone
SMILESCOc1cc(C(=O)N2CCCC2CC(=O)c2cnn(C)c2)ccc1F
InChIInChI=1S/C18H20FN3O3/c1-21-11-13(10-20-21)16(23)9-14-4-3-7-22(14)18(24)12-5-6-15(19)17(8-12)25-2/h5-6,8,10-11,14H,3-4,7,9H2,1-2H3
InChIKeyRXIMVCIRMGQKBF-UHFFFAOYSA-N
MW345.37 g/mol
LogP2.45
Rot. Bonds5

About 2-[1-(4-fluoro-3-methoxybenzoyl)pyrrolidin-2-yl]-1-(1-methylpyrazol-4-yl)ethanone

2-[1-(4-fluoro-3-methoxybenzoyl)pyrrolidin-2-yl]-1-(1-methylpyrazol-4-yl)ethanone (PubChem CID 75435113) has the molecular formula C18H20FN3O3 and a molecular weight of 345.37 g/mol. Its IUPAC name is 2-[1-(4-fluoro-3-methoxybenzoyl)pyrrolidin-2-yl]-1-(1-methylpyrazol-4-yl)ethanone.

Molecular Properties

Compound Name2-[1-(4-fluoro-3-methoxybenzoyl)pyrrolidin-2-yl]-1-(1-methylpyrazol-4-yl)ethanone
PubChem CID75435113
Molecular FormulaC18H20FN3O3
Molecular Weight345.37 g/mol
Exact Mass345.15
IUPAC Name2-[1-(4-fluoro-3-methoxybenzoyl)pyrrolidin-2-yl]-1-(1-methylpyrazol-4-yl)ethanone
SMILESCOc1cc(C(=O)N2CCCC2CC(=O)c2cnn(C)c2)ccc1F
InChIInChI=1S/C18H20FN3O3/c1-21-11-13(10-20-21)16(23)9-14-4-3-7-22(14)18(24)12-5-6-15(19)17(8-12)25-2/h5-6,8,10-11,14H,3-4,7,9H2,1-2H3
InChIKeyRXIMVCIRMGQKBF-UHFFFAOYSA-N
XLogP2.45
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.37
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-(3-methoxythiophene-2-carbonyl)pyrrolidin-2-yl]-1-(1-methylpyrazol-4-yl)ethanone
CID 136516635
2-[(2R)-1-(5-chloropyridine-2-carbonyl)pyrrolidin-2-yl]-1-(1-methylpyrazol-4-yl)ethanone
CID 97248069
2-[1-(5-chloropyridine-2-carbonyl)pyrrolidin-2-yl]-1-(1-methylpyrazol-4-yl)ethanone
CID 75393457
2-[1-(imidazo[1,2-a]pyridine-7-carbonyl)pyrrolidin-2-yl]-1-(1-methylpyrazol-4-yl)ethanone
CID 75435138
(4-fluoro-3-methoxyphenyl)-[2-(3-hydroxypropyl)pyrrolidin-1-yl]methanone
CID 81284120
2-[1-[2-(2,4-difluorophenyl)acetyl]pyrrolidin-2-yl]-1-(1-methylpyrazol-4-yl)ethanone
CID 84592445
3-(4-fluorophenyl)-1-[(2R)-2-[2-(1-methylpyrazol-4-yl)-2-oxoethyl]pyrrolidin-1-yl]propan-1-one
CID 124592360
2-[(2S)-1-(cyclopentene-1-carbonyl)pyrrolidin-2-yl]-1-(1-methylpyrazol-4-yl)ethanone
CID 97248046
2-[1-[2-(2-chloro-6-methoxyphenyl)acetyl]pyrrolidin-2-yl]-1-(1-methylpyrazol-4-yl)ethanone
CID 136531707
(2R)-1-(4-fluoro-3-methoxybenzoyl)pyrrolidine-2-carboxylic acid
CID 81283582
2-[(2S)-1-[(1S,5S)-bicyclo[3.1.0]hexane-6-carbonyl]pyrrolidin-2-yl]-1-(1-methylpyrazol-4-yl)ethanone
CID 98248444
2-[1-(2-cyclopropylcyclopropanecarbonyl)pyrrolidin-2-yl]-1-(1-methylpyrazol-4-yl)ethanone
CID 75393459

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-fluoro-3-methoxybenzoyl)pyrrolidin-2-yl]-1-(1-methylpyrazol-4-yl)ethanone?
The IUPAC name of 2-[1-(4-fluoro-3-methoxybenzoyl)pyrrolidin-2-yl]-1-(1-methylpyrazol-4-yl)ethanone (CID 75435113) is 2-[1-(4-fluoro-3-methoxybenzoyl)pyrrolidin-2-yl]-1-(1-methylpyrazol-4-yl)ethanone.
What is the SMILES notation for 2-[1-(4-fluoro-3-methoxybenzoyl)pyrrolidin-2-yl]-1-(1-methylpyrazol-4-yl)ethanone?
The canonical SMILES for 2-[1-(4-fluoro-3-methoxybenzoyl)pyrrolidin-2-yl]-1-(1-methylpyrazol-4-yl)ethanone is COc1cc(C(=O)N2CCCC2CC(=O)c2cnn(C)c2)ccc1F.
What is the InChIKey of 2-[1-(4-fluoro-3-methoxybenzoyl)pyrrolidin-2-yl]-1-(1-methylpyrazol-4-yl)ethanone?
The InChIKey is RXIMVCIRMGQKBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN3O3/c1-21-11-13(10-20-21)16(23)9-14-4-3-7-22(14)18(24)12-5-6-15(19)17(8-12)25-2/h5-6,8,10-11,14H,3-4,7,9H2,1-2H3.
What are the key properties of 2-[1-(4-fluoro-3-methoxybenzoyl)pyrrolidin-2-yl]-1-(1-methylpyrazol-4-yl)ethanone?
2-[1-(4-fluoro-3-methoxybenzoyl)pyrrolidin-2-yl]-1-(1-methylpyrazol-4-yl)ethanone has a molecular weight of 345.37 g/mol, XLogP of 2.45, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-fluoro-3-methoxybenzoyl)pyrrolidin-2-yl]-1-(1-methylpyrazol-4-yl)ethanone is sourced from PubChem (CID 75435113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).