3-(2-fluorophenoxy)-1-[(3S)-3-(4-methyl-1H-pyrazol-5-yl)pyrrolidin-1-yl]propan-1-one

C17H20FN3O2 — CID 124985901

IUPAC3-(2-fluorophenoxy)-1-[(3S)-3-(4-methyl-1H-pyrazol-5-yl)pyrrolidin-1-yl]propan-1-one
SMILESCc1cn[nH]c1[C@H]1CCN(C(=O)CCOc2ccccc2F)C1
InChIInChI=1S/C17H20FN3O2/c1-12-10-19-20-17(12)13-6-8-21(11-13)16(22)7-9-23-15-5-3-2-4-14(15)18/h2-5,10,13H,6-9,11H2,1H3,(H,19,20)/t13-/m0/s1
InChIKeyNUWSZNSEKOXJEV-ZDUSSCGKSA-N
MW317.36 g/mol
LogP2.64
Rot. Bonds5

About 3-(2-fluorophenoxy)-1-[(3S)-3-(4-methyl-1H-pyrazol-5-yl)pyrrolidin-1-yl]propan-1-one

3-(2-fluorophenoxy)-1-[(3S)-3-(4-methyl-1H-pyrazol-5-yl)pyrrolidin-1-yl]propan-1-one (PubChem CID 124985901) has the molecular formula C17H20FN3O2 and a molecular weight of 317.36 g/mol. Its IUPAC name is 3-(2-fluorophenoxy)-1-[(3S)-3-(4-methyl-1H-pyrazol-5-yl)pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(2-fluorophenoxy)-1-[(3S)-3-(4-methyl-1H-pyrazol-5-yl)pyrrolidin-1-yl]propan-1-one
PubChem CID124985901
Molecular FormulaC17H20FN3O2
Molecular Weight317.36 g/mol
Exact Mass317.15
IUPAC Name3-(2-fluorophenoxy)-1-[(3S)-3-(4-methyl-1H-pyrazol-5-yl)pyrrolidin-1-yl]propan-1-one
SMILESCc1cn[nH]c1[C@H]1CCN(C(=O)CCOc2ccccc2F)C1
InChIInChI=1S/C17H20FN3O2/c1-12-10-19-20-17(12)13-6-8-21(11-13)16(22)7-9-23-15-5-3-2-4-14(15)18/h2-5,10,13H,6-9,11H2,1H3,(H,19,20)/t13-/m0/s1
InChIKeyNUWSZNSEKOXJEV-ZDUSSCGKSA-N
XLogP2.64
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.36
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2-fluorophenyl)-1-[(3R)-3-(4-methyl-1H-pyrazol-5-yl)pyrrolidin-1-yl]propan-1-one
CID 124984653
1-[3-(4-amino-1H-pyrazol-5-yl)pyrrolidin-1-yl]-3-(2-methylphenoxy)propan-1-one
CID 154783622
3-(2-fluorophenoxy)-1-[(3R)-3-(4-methylpyrimidin-2-yl)pyrrolidin-1-yl]propan-1-one
CID 124957103
3-amino-1-[3-(4-methyl-1H-pyrazol-5-yl)piperidin-1-yl]propan-1-one;dihydrochloride
CID 171687293
1-[3-(2-fluorophenoxy)propanoyl]pyrrolidine-3-carboxylic acid
CID 63031287
1-[(3S)-3-(4-methyl-1H-pyrazol-5-yl)piperidin-1-yl]-3-phenylpropan-1-one
CID 95844950
1-[(3S)-3-(4-methyl-1H-pyrazol-5-yl)piperidin-1-yl]-3-[methyl(pyridin-2-ylmethyl)amino]propan-1-one
CID 124994173
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-(2-fluorophenoxy)propan-1-one;hydrochloride
CID 119636094
1-[3-(aminomethyl)pyrrolidin-1-yl]-3-(2-fluorophenoxy)propan-1-one
CID 119484287
1-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-(2-fluorophenoxy)propan-1-one
CID 56807357
3-(2-fluorophenoxy)-1-[3-(hydroxymethyl)piperidin-1-yl]propan-1-one
CID 43403252
1-[(3S)-3-[5-[2-(2-fluorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 95831371

Frequently Asked Questions

What is the IUPAC name of 3-(2-fluorophenoxy)-1-[(3S)-3-(4-methyl-1H-pyrazol-5-yl)pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 3-(2-fluorophenoxy)-1-[(3S)-3-(4-methyl-1H-pyrazol-5-yl)pyrrolidin-1-yl]propan-1-one (CID 124985901) is 3-(2-fluorophenoxy)-1-[(3S)-3-(4-methyl-1H-pyrazol-5-yl)pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(2-fluorophenoxy)-1-[(3S)-3-(4-methyl-1H-pyrazol-5-yl)pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 3-(2-fluorophenoxy)-1-[(3S)-3-(4-methyl-1H-pyrazol-5-yl)pyrrolidin-1-yl]propan-1-one is Cc1cn[nH]c1[C@H]1CCN(C(=O)CCOc2ccccc2F)C1.
What is the InChIKey of 3-(2-fluorophenoxy)-1-[(3S)-3-(4-methyl-1H-pyrazol-5-yl)pyrrolidin-1-yl]propan-1-one?
The InChIKey is NUWSZNSEKOXJEV-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H20FN3O2/c1-12-10-19-20-17(12)13-6-8-21(11-13)16(22)7-9-23-15-5-3-2-4-14(15)18/h2-5,10,13H,6-9,11H2,1H3,(H,19,20)/t13-/m0/s1.
What are the key properties of 3-(2-fluorophenoxy)-1-[(3S)-3-(4-methyl-1H-pyrazol-5-yl)pyrrolidin-1-yl]propan-1-one?
3-(2-fluorophenoxy)-1-[(3S)-3-(4-methyl-1H-pyrazol-5-yl)pyrrolidin-1-yl]propan-1-one has a molecular weight of 317.36 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluorophenoxy)-1-[(3S)-3-(4-methyl-1H-pyrazol-5-yl)pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 124985901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).