(2S)-1-(4-fluorophenoxy)-3-[(2S)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]propan-2-ol

C17H22FN3O2 — CID 95569820

IUPAC(2S)-1-(4-fluorophenoxy)-3-[(2S)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]propan-2-ol
SMILESCn1cc([C@@H]2CCCN2C[C@H](O)COc2ccc(F)cc2)cn1
InChIInChI=1S/C17H22FN3O2/c1-20-10-13(9-19-20)17-3-2-8-21(17)11-15(22)12-23-16-6-4-14(18)5-7-16/h4-7,9-10,15,17,22H,2-3,8,11-12H2,1H3/t15-,17-/m0/s1
InChIKeyLKKONDNOLIQLRT-RDJZCZTQSA-N
MW319.38 g/mol
LogP2.14
Rot. Bonds6

About (2S)-1-(4-fluorophenoxy)-3-[(2S)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]propan-2-ol

(2S)-1-(4-fluorophenoxy)-3-[(2S)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]propan-2-ol (PubChem CID 95569820) has the molecular formula C17H22FN3O2 and a molecular weight of 319.38 g/mol. Its IUPAC name is (2S)-1-(4-fluorophenoxy)-3-[(2S)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-(4-fluorophenoxy)-3-[(2S)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]propan-2-ol
PubChem CID95569820
Molecular FormulaC17H22FN3O2
Molecular Weight319.38 g/mol
Exact Mass319.17
IUPAC Name(2S)-1-(4-fluorophenoxy)-3-[(2S)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]propan-2-ol
SMILESCn1cc([C@@H]2CCCN2C[C@H](O)COc2ccc(F)cc2)cn1
InChIInChI=1S/C17H22FN3O2/c1-20-10-13(9-19-20)17-3-2-8-21(17)11-15(22)12-23-16-6-4-14(18)5-7-16/h4-7,9-10,15,17,22H,2-3,8,11-12H2,1H3/t15-,17-/m0/s1
InChIKeyLKKONDNOLIQLRT-RDJZCZTQSA-N
XLogP2.14
TPSA50.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-methoxyphenoxy)-3-[2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]propan-2-ol
CID 56825195
4-[(2S)-2-hydroxy-3-[(2S)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]propoxy]benzonitrile
CID 95569846
4-[(2R)-2-hydroxy-3-[(2S)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]propoxy]benzonitrile
CID 100844016
4-[(2R)-2-hydroxy-3-[(2R)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]propoxy]benzonitrile
CID 98763564
(2R)-1-(4-fluorophenoxy)-3-[(2S)-2-(3-methoxyphenyl)pyrrolidin-1-yl]propan-2-ol
CID 92817655
(2S)-1-[(2S)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol
CID 95570869
(2R)-1-(4-fluorophenoxy)-3-[(2S)-2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-1-yl]propan-2-ol
CID 100843621
4-[4-[(2R)-3-[(2S)-2-(4-fluorophenyl)pyrrolidin-1-yl]-2-hydroxypropoxy]phenyl]butan-2-one
CID 124839148
(1R)-1-(2,5-difluorophenyl)-2-[(2S)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]ethanol
CID 95314003
(1R)-1-(2,4-difluorophenyl)-2-[(2S)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]ethanol
CID 95569764
(1S)-1-(3-fluorophenyl)-2-[(2R)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]ethanol
CID 98757362
(1R)-1-(3-fluorophenyl)-2-[(2S)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]ethanol
CID 95308653

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-fluorophenoxy)-3-[(2S)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]propan-2-ol?
The IUPAC name of (2S)-1-(4-fluorophenoxy)-3-[(2S)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]propan-2-ol (CID 95569820) is (2S)-1-(4-fluorophenoxy)-3-[(2S)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]propan-2-ol.
What is the SMILES notation for (2S)-1-(4-fluorophenoxy)-3-[(2S)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]propan-2-ol?
The canonical SMILES for (2S)-1-(4-fluorophenoxy)-3-[(2S)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]propan-2-ol is Cn1cc([C@@H]2CCCN2C[C@H](O)COc2ccc(F)cc2)cn1.
What is the InChIKey of (2S)-1-(4-fluorophenoxy)-3-[(2S)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]propan-2-ol?
The InChIKey is LKKONDNOLIQLRT-RDJZCZTQSA-N. The full InChI is InChI=1S/C17H22FN3O2/c1-20-10-13(9-19-20)17-3-2-8-21(17)11-15(22)12-23-16-6-4-14(18)5-7-16/h4-7,9-10,15,17,22H,2-3,8,11-12H2,1H3/t15-,17-/m0/s1.
What are the key properties of (2S)-1-(4-fluorophenoxy)-3-[(2S)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]propan-2-ol?
(2S)-1-(4-fluorophenoxy)-3-[(2S)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]propan-2-ol has a molecular weight of 319.38 g/mol, XLogP of 2.14, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-fluorophenoxy)-3-[(2S)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]propan-2-ol is sourced from PubChem (CID 95569820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).