(3S,5S)-1-[2-(2-ethylpyrazol-3-yl)ethyl]-5-(3-fluorophenyl)pyrrolidin-3-ol

C17H22FN3O — CID 129447463

IUPAC(3S,5S)-1-[2-(2-ethylpyrazol-3-yl)ethyl]-5-(3-fluorophenyl)pyrrolidin-3-ol
SMILESCCn1nccc1CCN1C[C@@H](O)C[C@H]1c1cccc(F)c1
InChIInChI=1S/C17H22FN3O/c1-2-21-15(6-8-19-21)7-9-20-12-16(22)11-17(20)13-4-3-5-14(18)10-13/h3-6,8,10,16-17,22H,2,7,9,11-12H2,1H3/t16-,17-/m0/s1
InChIKeyNWPKKTRWXIBBBQ-IRXDYDNUSA-N
MW303.38 g/mol
LogP2.39
Rot. Bonds5

About (3S,5S)-1-[2-(2-ethylpyrazol-3-yl)ethyl]-5-(3-fluorophenyl)pyrrolidin-3-ol

(3S,5S)-1-[2-(2-ethylpyrazol-3-yl)ethyl]-5-(3-fluorophenyl)pyrrolidin-3-ol (PubChem CID 129447463) has the molecular formula C17H22FN3O and a molecular weight of 303.38 g/mol. Its IUPAC name is (3S,5S)-1-[2-(2-ethylpyrazol-3-yl)ethyl]-5-(3-fluorophenyl)pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S,5S)-1-[2-(2-ethylpyrazol-3-yl)ethyl]-5-(3-fluorophenyl)pyrrolidin-3-ol
PubChem CID129447463
Molecular FormulaC17H22FN3O
Molecular Weight303.38 g/mol
Exact Mass303.17
IUPAC Name(3S,5S)-1-[2-(2-ethylpyrazol-3-yl)ethyl]-5-(3-fluorophenyl)pyrrolidin-3-ol
SMILESCCn1nccc1CCN1C[C@@H](O)C[C@H]1c1cccc(F)c1
InChIInChI=1S/C17H22FN3O/c1-2-21-15(6-8-19-21)7-9-20-12-16(22)11-17(20)13-4-3-5-14(18)10-13/h3-6,8,10,16-17,22H,2,7,9,11-12H2,1H3/t16-,17-/m0/s1
InChIKeyNWPKKTRWXIBBBQ-IRXDYDNUSA-N
XLogP2.39
TPSA41.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.38
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R,5S)-1-[2-(2-ethylpyrazol-3-yl)ethyl]-5-(3-methoxyphenyl)pyrrolidin-3-ol
CID 100751648
(3R,5R)-5-(3,4-difluorophenyl)-1-[2-(2-ethylpyrazol-3-yl)ethyl]pyrrolidin-3-ol
CID 100751335
(3R,5S)-5-(3,4-difluorophenyl)-1-[2-(2-ethylpyrazol-3-yl)ethyl]pyrrolidin-3-ol
CID 129447342
(3R,5S)-5-(2,5-difluorophenyl)-1-[2-(2-ethylpyrazol-3-yl)ethyl]pyrrolidin-3-ol
CID 129447541
(3R,5S)-5-(3-fluorophenyl)-1-(2-imidazol-1-ylethyl)pyrrolidin-3-ol
CID 129480887
(3S,5S)-5-(3-fluorophenyl)-1-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]pyrrolidin-3-ol
CID 129480693
(3S,5R)-5-(3-fluorophenyl)-1-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrrolidin-3-ol
CID 129480762
(3S,5S)-5-(3-fluorophenyl)-1-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrrolidin-3-ol
CID 129480760
5-(3-fluorophenyl)-1-[[1-(2-methoxyethyl)pyrazol-4-yl]methyl]pyrrolidin-3-ol
CID 128975913
(2R)-1-[2-(2-ethylpyrazol-3-yl)ethyl]-4-methyl-2-phenylpiperazine
CID 124883835
(3S,5S)-5-(3-fluorophenyl)-1-(pyrimidin-5-ylmethyl)pyrrolidin-3-ol
CID 129480618
(3R,5R)-1-[(5-chloro-1-methylimidazol-2-yl)methyl]-5-(3-fluorophenyl)pyrrolidin-3-ol
CID 129480964

Frequently Asked Questions

What is the IUPAC name of (3S,5S)-1-[2-(2-ethylpyrazol-3-yl)ethyl]-5-(3-fluorophenyl)pyrrolidin-3-ol?
The IUPAC name of (3S,5S)-1-[2-(2-ethylpyrazol-3-yl)ethyl]-5-(3-fluorophenyl)pyrrolidin-3-ol (CID 129447463) is (3S,5S)-1-[2-(2-ethylpyrazol-3-yl)ethyl]-5-(3-fluorophenyl)pyrrolidin-3-ol.
What is the SMILES notation for (3S,5S)-1-[2-(2-ethylpyrazol-3-yl)ethyl]-5-(3-fluorophenyl)pyrrolidin-3-ol?
The canonical SMILES for (3S,5S)-1-[2-(2-ethylpyrazol-3-yl)ethyl]-5-(3-fluorophenyl)pyrrolidin-3-ol is CCn1nccc1CCN1C[C@@H](O)C[C@H]1c1cccc(F)c1.
What is the InChIKey of (3S,5S)-1-[2-(2-ethylpyrazol-3-yl)ethyl]-5-(3-fluorophenyl)pyrrolidin-3-ol?
The InChIKey is NWPKKTRWXIBBBQ-IRXDYDNUSA-N. The full InChI is InChI=1S/C17H22FN3O/c1-2-21-15(6-8-19-21)7-9-20-12-16(22)11-17(20)13-4-3-5-14(18)10-13/h3-6,8,10,16-17,22H,2,7,9,11-12H2,1H3/t16-,17-/m0/s1.
What are the key properties of (3S,5S)-1-[2-(2-ethylpyrazol-3-yl)ethyl]-5-(3-fluorophenyl)pyrrolidin-3-ol?
(3S,5S)-1-[2-(2-ethylpyrazol-3-yl)ethyl]-5-(3-fluorophenyl)pyrrolidin-3-ol has a molecular weight of 303.38 g/mol, XLogP of 2.39, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-1-[2-(2-ethylpyrazol-3-yl)ethyl]-5-(3-fluorophenyl)pyrrolidin-3-ol is sourced from PubChem (CID 129447463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).