4-(2,4-difluorophenoxy)-1-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]butan-1-one

C18H21F2N3O2 — CID 95352453

IUPAC4-(2,4-difluorophenoxy)-1-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]butan-1-one
SMILESO=C(CCCOc1ccc(F)cc1F)N1CCC[C@@H]1Cn1cccn1
InChIInChI=1S/C18H21F2N3O2/c19-14-6-7-17(16(20)12-14)25-11-2-5-18(24)23-10-1-4-15(23)13-22-9-3-8-21-22/h3,6-9,12,15H,1-2,4-5,10-11,13H2/t15-/m1/s1
InChIKeyNFVBPECVQSZLOP-OAHLLOKOSA-N
MW349.38 g/mol
LogP3.01
Rot. Bonds7

About 4-(2,4-difluorophenoxy)-1-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]butan-1-one

4-(2,4-difluorophenoxy)-1-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]butan-1-one (PubChem CID 95352453) has the molecular formula C18H21F2N3O2 and a molecular weight of 349.38 g/mol. Its IUPAC name is 4-(2,4-difluorophenoxy)-1-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]butan-1-one.

Molecular Properties

Compound Name4-(2,4-difluorophenoxy)-1-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]butan-1-one
PubChem CID95352453
Molecular FormulaC18H21F2N3O2
Molecular Weight349.38 g/mol
Exact Mass349.16
IUPAC Name4-(2,4-difluorophenoxy)-1-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]butan-1-one
SMILESO=C(CCCOc1ccc(F)cc1F)N1CCC[C@@H]1Cn1cccn1
InChIInChI=1S/C18H21F2N3O2/c19-14-6-7-17(16(20)12-14)25-11-2-5-18(24)23-10-1-4-15(23)13-22-9-3-8-21-22/h3,6-9,12,15H,1-2,4-5,10-11,13H2/t15-/m1/s1
InChIKeyNFVBPECVQSZLOP-OAHLLOKOSA-N
XLogP3.01
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.38
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(3-fluoro-4-methoxyphenyl)-1-[(2R)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]propan-1-one
CID 95353507
3-(3-fluoro-4-methoxyphenyl)-1-[(2S)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]propan-1-one
CID 95353508
2-methylsulfanyl-1-[2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]ethanone
CID 56779161
(3-fluoro-4-pyrazol-1-ylphenyl)-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 95322683
[(1R,2S)-2-(3-fluorophenyl)cyclopropyl]-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 95339200
2-(2,4-difluorophenoxy)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]ethanone
CID 119649656
2-(2,3-dihydro-1H-inden-5-yloxy)-1-[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]ethanone
CID 95343979
N-(2-ethoxyphenyl)-3-oxo-3-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]propanamide
CID 95127567
(2S)-N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-2-(pyrazol-1-ylmethyl)pyrrolidine-1-carboxamide
CID 126442228
(2R)-N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-2-(pyrazol-1-ylmethyl)pyrrolidine-1-carboxamide
CID 126442227
4-(4-methoxyphenyl)-1-[(2S)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]butan-1-one
CID 95346962
[1-(3-fluorophenyl)pyrazol-3-yl]-[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 95346124

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-difluorophenoxy)-1-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]butan-1-one?
The IUPAC name of 4-(2,4-difluorophenoxy)-1-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]butan-1-one (CID 95352453) is 4-(2,4-difluorophenoxy)-1-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]butan-1-one.
What is the SMILES notation for 4-(2,4-difluorophenoxy)-1-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]butan-1-one?
The canonical SMILES for 4-(2,4-difluorophenoxy)-1-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]butan-1-one is O=C(CCCOc1ccc(F)cc1F)N1CCC[C@@H]1Cn1cccn1.
What is the InChIKey of 4-(2,4-difluorophenoxy)-1-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]butan-1-one?
The InChIKey is NFVBPECVQSZLOP-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H21F2N3O2/c19-14-6-7-17(16(20)12-14)25-11-2-5-18(24)23-10-1-4-15(23)13-22-9-3-8-21-22/h3,6-9,12,15H,1-2,4-5,10-11,13H2/t15-/m1/s1.
What are the key properties of 4-(2,4-difluorophenoxy)-1-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]butan-1-one?
4-(2,4-difluorophenoxy)-1-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]butan-1-one has a molecular weight of 349.38 g/mol, XLogP of 3.01, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-difluorophenoxy)-1-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]butan-1-one is sourced from PubChem (CID 95352453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).