4-(2-fluorophenoxy)-1-[(2S)-2-(4-pyridin-4-yl-1H-pyrazol-5-yl)pyrrolidin-1-yl]butan-1-one

C22H23FN4O2 — CID 92573114

IUPAC4-(2-fluorophenoxy)-1-[(2S)-2-(4-pyridin-4-yl-1H-pyrazol-5-yl)pyrrolidin-1-yl]butan-1-one
SMILESO=C(CCCOc1ccccc1F)N1CCC[C@H]1c1[nH]ncc1-c1ccncc1
InChIInChI=1S/C22H23FN4O2/c23-18-5-1-2-7-20(18)29-14-4-8-21(28)27-13-3-6-19(27)22-17(15-25-26-22)16-9-11-24-12-10-16/h1-2,5,7,9-12,15,19H,3-4,6,8,13-14H2,(H,25,26)/t19-/m0/s1
InChIKeyJJTXMCRLOFKTNR-IBGZPJMESA-N
MW394.45 g/mol
LogP4.13
Rot. Bonds7

About 4-(2-fluorophenoxy)-1-[(2S)-2-(4-pyridin-4-yl-1H-pyrazol-5-yl)pyrrolidin-1-yl]butan-1-one

4-(2-fluorophenoxy)-1-[(2S)-2-(4-pyridin-4-yl-1H-pyrazol-5-yl)pyrrolidin-1-yl]butan-1-one (PubChem CID 92573114) has the molecular formula C22H23FN4O2 and a molecular weight of 394.45 g/mol. Its IUPAC name is 4-(2-fluorophenoxy)-1-[(2S)-2-(4-pyridin-4-yl-1H-pyrazol-5-yl)pyrrolidin-1-yl]butan-1-one.

Molecular Properties

Compound Name4-(2-fluorophenoxy)-1-[(2S)-2-(4-pyridin-4-yl-1H-pyrazol-5-yl)pyrrolidin-1-yl]butan-1-one
PubChem CID92573114
Molecular FormulaC22H23FN4O2
Molecular Weight394.45 g/mol
Exact Mass394.18
IUPAC Name4-(2-fluorophenoxy)-1-[(2S)-2-(4-pyridin-4-yl-1H-pyrazol-5-yl)pyrrolidin-1-yl]butan-1-one
SMILESO=C(CCCOc1ccccc1F)N1CCC[C@H]1c1[nH]ncc1-c1ccncc1
InChIInChI=1S/C22H23FN4O2/c23-18-5-1-2-7-20(18)29-14-4-8-21(28)27-13-3-6-19(27)22-17(15-25-26-22)16-9-11-24-12-10-16/h1-2,5,7,9-12,15,19H,3-4,6,8,13-14H2,(H,25,26)/t19-/m0/s1
InChIKeyJJTXMCRLOFKTNR-IBGZPJMESA-N
XLogP4.13
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2-fluorophenyl)-1-[(2S)-2-(4-pyridin-4-yl-1H-pyrazol-5-yl)piperidin-1-yl]ethanone
CID 92572498
4-(3,5-dimethylpyrazol-1-yl)-1-[2-(4-pyridin-4-yl-1H-pyrazol-5-yl)pyrrolidin-1-yl]butan-1-one
CID 110224842
(2,6-dimethoxyphenyl)-[2-(4-pyridin-4-yl-1H-pyrazol-5-yl)pyrrolidin-1-yl]methanone
CID 110224881
(2,3-dimethoxyphenyl)-[(2R)-2-(4-pyridin-4-yl-1H-pyrazol-5-yl)pyrrolidin-1-yl]methanone
CID 92600642
2-(4-methylphenyl)-1-[(2S)-2-(4-pyridin-4-yl-1H-pyrazol-5-yl)pyrrolidin-1-yl]ethanone
CID 92557663
2-(4-methylphenyl)-1-[(2R)-2-(4-pyridin-4-yl-1H-pyrazol-5-yl)pyrrolidin-1-yl]ethanone
CID 92557662
2-(2,5-dimethoxyphenyl)-1-[(2R)-2-(4-pyridin-4-yl-1H-pyrazol-5-yl)pyrrolidin-1-yl]ethanone
CID 92594548
1-[2-(4-pyridin-4-yl-1H-pyrazol-5-yl)pyrrolidin-1-yl]-2-(3,4,5-trimethoxyphenyl)ethanone
CID 110224827
cyclohexyl-[2-(4-pyridin-4-yl-1H-pyrazol-5-yl)piperidin-1-yl]methanone
CID 110218063
2-(2-methoxy-4-methylphenoxy)-1-[2-(4-pyridin-4-yl-1H-pyrazol-5-yl)pyrrolidin-1-yl]ethanone
CID 46958095
(3-fluorophenyl)-[(2S)-2-(4-pyridin-4-yl-1H-pyrazol-5-yl)pyrrolidin-1-yl]methanone
CID 92568441
1-[(2S)-2-[4-(2-amino-4-pyridinyl)-1H-pyrazol-5-yl]pyrrolidin-1-yl]-3-phenoxypropan-1-one
CID 95817732

Frequently Asked Questions

What is the IUPAC name of 4-(2-fluorophenoxy)-1-[(2S)-2-(4-pyridin-4-yl-1H-pyrazol-5-yl)pyrrolidin-1-yl]butan-1-one?
The IUPAC name of 4-(2-fluorophenoxy)-1-[(2S)-2-(4-pyridin-4-yl-1H-pyrazol-5-yl)pyrrolidin-1-yl]butan-1-one (CID 92573114) is 4-(2-fluorophenoxy)-1-[(2S)-2-(4-pyridin-4-yl-1H-pyrazol-5-yl)pyrrolidin-1-yl]butan-1-one.
What is the SMILES notation for 4-(2-fluorophenoxy)-1-[(2S)-2-(4-pyridin-4-yl-1H-pyrazol-5-yl)pyrrolidin-1-yl]butan-1-one?
The canonical SMILES for 4-(2-fluorophenoxy)-1-[(2S)-2-(4-pyridin-4-yl-1H-pyrazol-5-yl)pyrrolidin-1-yl]butan-1-one is O=C(CCCOc1ccccc1F)N1CCC[C@H]1c1[nH]ncc1-c1ccncc1.
What is the InChIKey of 4-(2-fluorophenoxy)-1-[(2S)-2-(4-pyridin-4-yl-1H-pyrazol-5-yl)pyrrolidin-1-yl]butan-1-one?
The InChIKey is JJTXMCRLOFKTNR-IBGZPJMESA-N. The full InChI is InChI=1S/C22H23FN4O2/c23-18-5-1-2-7-20(18)29-14-4-8-21(28)27-13-3-6-19(27)22-17(15-25-26-22)16-9-11-24-12-10-16/h1-2,5,7,9-12,15,19H,3-4,6,8,13-14H2,(H,25,26)/t19-/m0/s1.
What are the key properties of 4-(2-fluorophenoxy)-1-[(2S)-2-(4-pyridin-4-yl-1H-pyrazol-5-yl)pyrrolidin-1-yl]butan-1-one?
4-(2-fluorophenoxy)-1-[(2S)-2-(4-pyridin-4-yl-1H-pyrazol-5-yl)pyrrolidin-1-yl]butan-1-one has a molecular weight of 394.45 g/mol, XLogP of 4.13, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluorophenoxy)-1-[(2S)-2-(4-pyridin-4-yl-1H-pyrazol-5-yl)pyrrolidin-1-yl]butan-1-one is sourced from PubChem (CID 92573114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).